Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 4,
 'device': device(type='cuda', index=1),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': None,
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1700,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1700,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': None,
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': None,
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': False,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.120022
Epoch 1
Validation prc-auc = 0.172599
Epoch 2
Validation prc-auc = 0.241461
Epoch 3
Validation prc-auc = 0.289820
Epoch 4
Loss = 6.4900e-01, PNorm = 73.7936, GNorm = 0.4816, lr_0 = 6.5000e-04
Validation prc-auc = 0.300016
Epoch 5
Validation prc-auc = 0.146647
Epoch 6
Validation prc-auc = 0.195022
Epoch 7
Validation prc-auc = 0.445319
Epoch 8
Validation prc-auc = 0.358320
Epoch 9
Loss = 5.5145e-01, PNorm = 74.0698, GNorm = 0.5907, lr_0 = 9.9743e-04
Validation prc-auc = 0.390475
Epoch 10
Validation prc-auc = 0.449719
Epoch 11
Validation prc-auc = 0.455006
Epoch 12
Validation prc-auc = 0.499398
Epoch 13
Validation prc-auc = 0.480535
Epoch 14
Loss = 4.9125e-01, PNorm = 74.4734, GNorm = 2.0502, lr_0 = 9.8890e-04
Validation prc-auc = 0.518542
Epoch 15
Validation prc-auc = 0.519675
Epoch 16
Validation prc-auc = 0.512321
Epoch 17
Validation prc-auc = 0.496962
Epoch 18
Validation prc-auc = 0.479183
Epoch 19
Loss = 3.7836e-01, PNorm = 74.8933, GNorm = 1.4134, lr_0 = 9.8045e-04
Validation prc-auc = 0.511894
Epoch 20
Validation prc-auc = 0.487176
Epoch 21
Validation prc-auc = 0.502509
Epoch 22
Validation prc-auc = 0.514190
Epoch 23
Validation prc-auc = 0.529955
Epoch 24
Loss = 3.0481e-01, PNorm = 75.3145, GNorm = 0.7773, lr_0 = 9.7207e-04
Validation prc-auc = 0.504987
Epoch 25
Validation prc-auc = 0.519069
Epoch 26
Validation prc-auc = 0.523020
Epoch 27
Validation prc-auc = 0.513260
Epoch 28
Validation prc-auc = 0.522673
Epoch 29
Loss = 3.2259e-01, PNorm = 75.8040, GNorm = 6.3992, lr_0 = 9.6376e-04
Validation prc-auc = 0.507148
Epoch 30
Validation prc-auc = 0.356276
Epoch 31
Validation prc-auc = 0.531215
Epoch 32
Validation prc-auc = 0.450731
Epoch 33
Validation prc-auc = 0.461484
Epoch 34
Loss = 3.1836e-01, PNorm = 76.2776, GNorm = 2.0382, lr_0 = 9.5552e-04
Validation prc-auc = 0.459704
Epoch 35
Validation prc-auc = 0.460027
Epoch 36
Validation prc-auc = 0.413044
Epoch 37
Validation prc-auc = 0.473245
Epoch 38
Validation prc-auc = 0.420659
Epoch 39
Loss = 2.8390e-01, PNorm = 76.7371, GNorm = 1.4620, lr_0 = 9.4735e-04
Validation prc-auc = 0.478772
Epoch 40
Validation prc-auc = 0.497555
Epoch 41
Validation prc-auc = 0.499070
Epoch 42
Validation prc-auc = 0.482226
Epoch 43
Validation prc-auc = 0.410367
Epoch 44
Loss = 1.4854e-01, PNorm = 77.1705, GNorm = 0.6541, lr_0 = 9.3925e-04
Validation prc-auc = 0.411116
Epoch 45
Validation prc-auc = 0.425216
Epoch 46
Validation prc-auc = 0.447449
Epoch 47
Validation prc-auc = 0.464167
Epoch 48
Validation prc-auc = 0.463776
Epoch 49
Loss = 1.1785e-01, PNorm = 77.5840, GNorm = 0.6192, lr_0 = 9.3122e-04
Validation prc-auc = 0.431869
Epoch 50
Validation prc-auc = 0.434714
Epoch 51
Validation prc-auc = 0.432578
Epoch 52
Validation prc-auc = 0.478327
Epoch 53
Validation prc-auc = 0.481472
Epoch 54
Loss = 9.3519e-02, PNorm = 77.9626, GNorm = 1.0974, lr_0 = 9.2326e-04
Validation prc-auc = 0.483468
Epoch 55
Validation prc-auc = 0.481935
Epoch 56
Validation prc-auc = 0.457484
Epoch 57
Validation prc-auc = 0.439155
Epoch 58
Validation prc-auc = 0.394763
Epoch 59
Loss = 6.9213e-02, PNorm = 78.3035, GNorm = 0.4449, lr_0 = 9.1537e-04
Validation prc-auc = 0.394118
Epoch 60
Validation prc-auc = 0.434254
Epoch 61
Validation prc-auc = 0.430133
Epoch 62
Validation prc-auc = 0.459763
Epoch 63
Validation prc-auc = 0.461644
Epoch 64
Loss = 3.3735e-02, PNorm = 78.5865, GNorm = 0.7175, lr_0 = 9.0754e-04
Validation prc-auc = 0.433775
Epoch 65
Validation prc-auc = 0.434404
Epoch 66
Validation prc-auc = 0.431808
Epoch 67
Validation prc-auc = 0.459998
Epoch 68
Validation prc-auc = 0.458569
Epoch 69
Loss = 3.3992e-02, PNorm = 78.7837, GNorm = 0.2838, lr_0 = 8.9978e-04
Validation prc-auc = 0.404694
Epoch 70
Validation prc-auc = 0.434627
Epoch 71
Validation prc-auc = 0.412244
Epoch 72
Validation prc-auc = 0.433695
Epoch 73
Validation prc-auc = 0.429124
Epoch 74
Loss = 3.6586e-01, PNorm = 79.0080, GNorm = 3.9220, lr_0 = 8.9209e-04
Validation prc-auc = 0.430442
Epoch 75
Validation prc-auc = 0.469297
Epoch 76
Validation prc-auc = 0.425169
Epoch 77
Validation prc-auc = 0.474435
Epoch 78
Validation prc-auc = 0.499506
Epoch 79
Loss = 1.1324e-01, PNorm = 79.4313, GNorm = 0.8495, lr_0 = 8.8447e-04
Validation prc-auc = 0.498021
Epoch 80
Validation prc-auc = 0.509349
Epoch 81
Validation prc-auc = 0.493943
Epoch 82
Validation prc-auc = 0.475479
Epoch 83
Validation prc-auc = 0.467792
Epoch 84
Loss = 6.6329e-02, PNorm = 79.8086, GNorm = 0.5484, lr_0 = 8.7691e-04
Validation prc-auc = 0.449201
Epoch 85
Validation prc-auc = 0.449763
Epoch 86
Validation prc-auc = 0.451525
Epoch 87
Validation prc-auc = 0.449333
Epoch 88
Validation prc-auc = 0.478024
Epoch 89
Loss = 1.0992e-01, PNorm = 80.0997, GNorm = 0.8099, lr_0 = 8.6941e-04
Validation prc-auc = 0.445998
Epoch 90
Validation prc-auc = 0.392531
Epoch 91
Validation prc-auc = 0.391141
Epoch 92
Validation prc-auc = 0.391895
Epoch 93
Validation prc-auc = 0.394352
Epoch 94
Loss = 6.1908e-02, PNorm = 80.3144, GNorm = 1.4528, lr_0 = 8.6198e-04
Validation prc-auc = 0.392896
Epoch 95
Validation prc-auc = 0.375696
Epoch 96
Validation prc-auc = 0.357411
Epoch 97
Validation prc-auc = 0.353894
Epoch 98
Validation prc-auc = 0.401479
Epoch 99
Loss = 4.1509e-02, PNorm = 80.4753, GNorm = 0.3000, lr_0 = 8.5461e-04
Validation prc-auc = 0.433456
Epoch 100
Validation prc-auc = 0.440398
Epoch 101
Validation prc-auc = 0.371004
Epoch 102
Validation prc-auc = 0.370103
Epoch 103
Validation prc-auc = 0.371210
Epoch 104
Loss = 1.3960e-02, PNorm = 80.6305, GNorm = 0.1660, lr_0 = 8.4730e-04
Validation prc-auc = 0.364005
Epoch 105
Validation prc-auc = 0.356798
Epoch 106
Validation prc-auc = 0.357787
Epoch 107
Validation prc-auc = 0.410506
Epoch 108
Validation prc-auc = 0.443521
Epoch 109
Loss = 1.9289e-02, PNorm = 80.7773, GNorm = 0.5038, lr_0 = 8.4006e-04
Validation prc-auc = 0.462003
Epoch 110
Validation prc-auc = 0.463344
Epoch 111
Validation prc-auc = 0.462202
Epoch 112
Validation prc-auc = 0.438894
Epoch 113
Validation prc-auc = 0.440535
Epoch 114
Loss = 1.1411e-02, PNorm = 80.9173, GNorm = 0.4624, lr_0 = 8.3288e-04
Validation prc-auc = 0.405545
Epoch 115
Validation prc-auc = 0.404456
Epoch 116
Validation prc-auc = 0.404001
Epoch 117
Validation prc-auc = 0.404781
Epoch 118
Validation prc-auc = 0.406204
Epoch 119
Loss = 8.1206e-03, PNorm = 81.0445, GNorm = 0.3107, lr_0 = 8.2576e-04
Validation prc-auc = 0.411150
Epoch 120
Validation prc-auc = 0.411412
Epoch 121
Validation prc-auc = 0.440355
Epoch 122
Validation prc-auc = 0.409160
Epoch 123
Validation prc-auc = 0.424837
Epoch 124
Loss = 8.2367e-03, PNorm = 81.1523, GNorm = 0.2199, lr_0 = 8.1870e-04
Validation prc-auc = 0.431741
Epoch 125
Validation prc-auc = 0.443099
Epoch 126
Validation prc-auc = 0.447213
Epoch 127
Validation prc-auc = 0.430501
Epoch 128
Validation prc-auc = 0.431978
Epoch 129
Loss = 6.1915e-03, PNorm = 81.2649, GNorm = 0.0812, lr_0 = 8.1170e-04
Validation prc-auc = 0.436765
Epoch 130
Validation prc-auc = 0.428219
Epoch 131
Validation prc-auc = 0.427552
Epoch 132
Validation prc-auc = 0.434464
Epoch 133
Validation prc-auc = 0.435791
Epoch 134
Loss = 3.5512e-03, PNorm = 81.3455, GNorm = 0.2418, lr_0 = 8.0476e-04
Validation prc-auc = 0.436165
Epoch 135
Validation prc-auc = 0.436288
Epoch 136
Validation prc-auc = 0.429169
Epoch 137
Validation prc-auc = 0.428780
Epoch 138
Validation prc-auc = 0.456128
Epoch 139
Loss = 8.9900e-04, PNorm = 81.4168, GNorm = 0.0219, lr_0 = 7.9788e-04
Validation prc-auc = 0.451309
Epoch 140
Validation prc-auc = 0.425433
Epoch 141
Validation prc-auc = 0.415741
Epoch 142
Validation prc-auc = 0.409678
Epoch 143
Validation prc-auc = 0.426278
Epoch 144
Loss = 2.2860e-03, PNorm = 81.4894, GNorm = 0.1531, lr_0 = 7.9106e-04
Validation prc-auc = 0.449164
Epoch 145
Validation prc-auc = 0.438485
Epoch 146
Validation prc-auc = 0.418953
Epoch 147
Validation prc-auc = 0.391866
Epoch 148
Validation prc-auc = 0.382570
Epoch 149
Loss = 8.1668e-04, PNorm = 81.5743, GNorm = 0.0436, lr_0 = 7.8430e-04
Validation prc-auc = 0.381425
Epoch 150
Validation prc-auc = 0.327647
Epoch 151
Validation prc-auc = 0.303735
Epoch 152
Validation prc-auc = 0.319237
Epoch 153
Validation prc-auc = 0.253285
Epoch 154
Loss = 2.2078e-03, PNorm = 81.6585, GNorm = 0.0597, lr_0 = 7.7759e-04
Validation prc-auc = 0.304996
Epoch 155
Validation prc-auc = 0.309961
Epoch 156
Validation prc-auc = 0.382031
Epoch 157
Validation prc-auc = 0.335620
Epoch 158
Validation prc-auc = 0.367637
Epoch 159
Loss = 1.1847e-01, PNorm = 81.7520, GNorm = 1.9811, lr_0 = 7.7095e-04
Validation prc-auc = 0.416968
Epoch 160
Validation prc-auc = 0.423980
Epoch 161
Validation prc-auc = 0.464894
Epoch 162
Validation prc-auc = 0.333603
Epoch 163
Validation prc-auc = 0.345085
Epoch 164
Loss = 1.1732e-02, PNorm = 81.9299, GNorm = 0.2629, lr_0 = 7.6436e-04
Validation prc-auc = 0.339651
Epoch 165
Validation prc-auc = 0.385998
Epoch 166
Validation prc-auc = 0.386166
Epoch 167
Validation prc-auc = 0.340851
Epoch 168
Validation prc-auc = 0.361280
Epoch 169
Loss = 2.7248e-03, PNorm = 82.0695, GNorm = 0.0327, lr_0 = 7.5782e-04
Validation prc-auc = 0.369145
Epoch 170
Validation prc-auc = 0.370231
Epoch 171
Validation prc-auc = 0.378680
Epoch 172
Validation prc-auc = 0.378798
Epoch 173
Validation prc-auc = 0.377276
Epoch 174
Loss = 7.9223e-03, PNorm = 82.1600, GNorm = 0.0327, lr_0 = 7.5134e-04
Validation prc-auc = 0.378243
Epoch 175
Validation prc-auc = 0.378070
Epoch 176
Validation prc-auc = 0.383084
Epoch 177
Validation prc-auc = 0.382937
Epoch 178
Validation prc-auc = 0.382559
Epoch 179
Loss = 2.5287e-03, PNorm = 82.2273, GNorm = 0.0880, lr_0 = 7.4492e-04
Validation prc-auc = 0.382380
Epoch 180
Validation prc-auc = 0.382494
Epoch 181
Validation prc-auc = 0.376796
Epoch 182
Validation prc-auc = 0.376538
Epoch 183
Validation prc-auc = 0.376538
Epoch 184
Loss = 1.4522e-03, PNorm = 82.2710, GNorm = 0.0679, lr_0 = 7.3855e-04
Validation prc-auc = 0.376533
Epoch 185
Validation prc-auc = 0.376770
Epoch 186
Validation prc-auc = 0.376596
Epoch 187
Validation prc-auc = 0.376596
Epoch 188
Validation prc-auc = 0.376305
Epoch 189
Loss = 4.8440e-04, PNorm = 82.2983, GNorm = 0.0105, lr_0 = 7.3224e-04
Validation prc-auc = 0.376220
Epoch 190
Validation prc-auc = 0.376225
Epoch 191
Validation prc-auc = 0.376375
Epoch 192
Validation prc-auc = 0.376326
Epoch 193
Validation prc-auc = 0.376364
Epoch 194
Loss = 5.4377e-04, PNorm = 82.3224, GNorm = 0.0141, lr_0 = 7.2598e-04
Validation prc-auc = 0.376169
Epoch 195
Validation prc-auc = 0.376076
Epoch 196
Validation prc-auc = 0.426352
Epoch 197
Validation prc-auc = 0.426244
Epoch 198
Validation prc-auc = 0.426363
Epoch 199
Loss = 3.5859e-04, PNorm = 82.3414, GNorm = 0.0165, lr_0 = 7.1977e-04
Validation prc-auc = 0.426137
Epoch 200
Validation prc-auc = 0.426072
Epoch 201
Validation prc-auc = 0.425841
Epoch 202
Validation prc-auc = 0.425841
Epoch 203
Validation prc-auc = 0.425841
Epoch 204
Loss = 1.6942e-04, PNorm = 82.3547, GNorm = 0.0042, lr_0 = 7.1362e-04
Validation prc-auc = 0.425762
Epoch 205
Validation prc-auc = 0.425643
Epoch 206
Validation prc-auc = 0.425657
Epoch 207
Validation prc-auc = 0.425722
Epoch 208
Validation prc-auc = 0.425786
Epoch 209
Loss = 1.8356e-04, PNorm = 82.3645, GNorm = 0.0026, lr_0 = 7.0752e-04
Validation prc-auc = 0.425938
Epoch 210
Validation prc-auc = 0.426014
Epoch 211
Validation prc-auc = 0.426014
Epoch 212
Validation prc-auc = 0.426595
Epoch 213
Validation prc-auc = 0.426779
Epoch 214
Loss = 1.4245e-04, PNorm = 82.3754, GNorm = 0.0058, lr_0 = 7.0147e-04
Validation prc-auc = 0.427025
Epoch 215
Validation prc-auc = 0.427025
Epoch 216
Validation prc-auc = 0.426963
Epoch 217
Validation prc-auc = 0.426716
Epoch 218
Validation prc-auc = 0.426480
Epoch 219
Loss = 9.3480e-05, PNorm = 82.3874, GNorm = 0.0029, lr_0 = 6.9548e-04
Validation prc-auc = 0.426135
Epoch 220
Validation prc-auc = 0.425918
Epoch 221
Validation prc-auc = 0.425799
Epoch 222
Validation prc-auc = 0.426016
Epoch 223
Validation prc-auc = 0.426016
Epoch 224
Loss = 2.2726e-04, PNorm = 82.3965, GNorm = 0.0037, lr_0 = 6.8953e-04
Validation prc-auc = 0.426541
Epoch 225
Validation prc-auc = 0.426541
Epoch 226
Validation prc-auc = 0.426723
Epoch 227
Validation prc-auc = 0.427058
Epoch 228
Validation prc-auc = 0.427058
Epoch 229
Loss = 1.2426e-04, PNorm = 82.4040, GNorm = 0.0028, lr_0 = 6.8364e-04
Validation prc-auc = 0.427329
Epoch 230
Validation prc-auc = 0.427329
Epoch 231
Validation prc-auc = 0.427213
Epoch 232
Validation prc-auc = 0.427135
Epoch 233
Validation prc-auc = 0.427135
Epoch 234
Loss = 9.0404e-05, PNorm = 82.4164, GNorm = 0.0025, lr_0 = 6.7779e-04
Validation prc-auc = 0.426865
Epoch 235
Validation prc-auc = 0.426543
Epoch 236
Validation prc-auc = 0.426608
Epoch 237
Validation prc-auc = 0.426128
Epoch 238
Validation prc-auc = 0.425762
Epoch 239
Loss = 1.1431e-04, PNorm = 82.4273, GNorm = 0.0023, lr_0 = 6.7200e-04
Validation prc-auc = 0.425710
Epoch 240
Validation prc-auc = 0.425550
Epoch 241
Validation prc-auc = 0.426233
Epoch 242
Validation prc-auc = 0.426316
Epoch 243
Validation prc-auc = 0.426322
Epoch 244
Loss = 9.2915e-05, PNorm = 82.4343, GNorm = 0.0027, lr_0 = 6.6625e-04
Validation prc-auc = 0.426316
Epoch 245
Validation prc-auc = 0.426672
Epoch 246
Validation prc-auc = 0.425951
Epoch 247
Validation prc-auc = 0.425951
Epoch 248
Validation prc-auc = 0.425829
Epoch 249
Loss = 1.7080e-04, PNorm = 82.4450, GNorm = 0.0066, lr_0 = 6.6056e-04
Validation prc-auc = 0.425979
Epoch 250
Validation prc-auc = 0.425979
Epoch 251
Validation prc-auc = 0.425850
Epoch 252
Validation prc-auc = 0.426148
Epoch 253
Validation prc-auc = 0.426074
Epoch 254
Loss = 4.9417e-05, PNorm = 82.4547, GNorm = 0.0013, lr_0 = 6.5491e-04
Validation prc-auc = 0.426384
Epoch 255
Validation prc-auc = 0.426384
Epoch 256
Validation prc-auc = 0.426384
Epoch 257
Validation prc-auc = 0.426384
Epoch 258
Validation prc-auc = 0.426321
Epoch 259
Loss = 8.5331e-05, PNorm = 82.4644, GNorm = 0.0014, lr_0 = 6.4931e-04
Validation prc-auc = 0.426384
Epoch 260
Validation prc-auc = 0.426705
Epoch 261
Validation prc-auc = 0.426523
Epoch 262
Validation prc-auc = 0.426523
Epoch 263
Validation prc-auc = 0.426523
Epoch 264
Loss = 8.8143e-05, PNorm = 82.4721, GNorm = 0.0047, lr_0 = 6.4376e-04
Validation prc-auc = 0.426523
Epoch 265
Validation prc-auc = 0.426716
Epoch 266
Validation prc-auc = 0.426780
Epoch 267
Validation prc-auc = 0.427242
Epoch 268
Validation prc-auc = 0.427051
Epoch 269
Loss = 5.5571e-05, PNorm = 82.4808, GNorm = 0.0023, lr_0 = 6.3826e-04
Validation prc-auc = 0.426976
Epoch 270
Validation prc-auc = 0.426716
Epoch 271
Validation prc-auc = 0.426485
Epoch 272
Validation prc-auc = 0.426485
Epoch 273
Validation prc-auc = 0.426090
Epoch 274
Loss = 3.8931e-05, PNorm = 82.4923, GNorm = 0.0015, lr_0 = 6.3280e-04
Validation prc-auc = 0.426090
Epoch 275
Validation prc-auc = 0.426164
Epoch 276
Validation prc-auc = 0.426244
Epoch 277
Validation prc-auc = 0.425998
Epoch 278
Validation prc-auc = 0.426244
Epoch 279
Loss = 3.6488e-05, PNorm = 82.4991, GNorm = 0.0009, lr_0 = 6.2739e-04
Validation prc-auc = 0.426244
Epoch 280
Validation prc-auc = 0.426244
Epoch 281
Validation prc-auc = 0.426357
Epoch 282
Validation prc-auc = 0.426344
Epoch 283
Validation prc-auc = 0.425993
Epoch 284
Loss = 3.0559e-05, PNorm = 82.5061, GNorm = 0.0011, lr_0 = 6.2203e-04
Validation prc-auc = 0.425874
Epoch 285
Validation prc-auc = 0.425946
Epoch 286
Validation prc-auc = 0.425946
Epoch 287
Validation prc-auc = 0.425805
Epoch 288
Validation prc-auc = 0.425870
Epoch 289
Loss = 3.0324e-05, PNorm = 82.5132, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.425870
Epoch 290
Validation prc-auc = 0.418096
Epoch 291
Validation prc-auc = 0.425852
Epoch 292
Validation prc-auc = 0.418248
Epoch 293
Validation prc-auc = 0.418313
Epoch 294
Loss = 3.0117e-05, PNorm = 82.5204, GNorm = 0.0012, lr_0 = 6.1144e-04
Validation prc-auc = 0.418432
Epoch 295
Validation prc-auc = 0.418432
Epoch 296
Validation prc-auc = 0.418432
Epoch 297
Validation prc-auc = 0.418432
Epoch 298
Validation prc-auc = 0.418432
Epoch 299
Loss = 8.0963e-05, PNorm = 82.5263, GNorm = 0.0045, lr_0 = 6.0621e-04
Validation prc-auc = 0.418432
Model 0 best validation prc-auc = 0.531215 on epoch 31
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.585806
Ensemble test prc-auc = 0.585806
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.374902
Epoch 1
Validation prc-auc = 0.161249
Epoch 2
Validation prc-auc = 0.164478
Epoch 3
Validation prc-auc = 0.265917
Epoch 4
Loss = 6.5564e-01, PNorm = 73.7914, GNorm = 0.4685, lr_0 = 6.5000e-04
Validation prc-auc = 0.275952
Epoch 5
Validation prc-auc = 0.276291
Epoch 6
Validation prc-auc = 0.368356
Epoch 7
Validation prc-auc = 0.395575
Epoch 8
Validation prc-auc = 0.370855
Epoch 9
Loss = 6.3184e-01, PNorm = 74.0865, GNorm = 1.4175, lr_0 = 9.9743e-04
Validation prc-auc = 0.470932
Epoch 10
Validation prc-auc = 0.408087
Epoch 11
Validation prc-auc = 0.461301
Epoch 12
Validation prc-auc = 0.479094
Epoch 13
Validation prc-auc = 0.477522
Epoch 14
Loss = 4.8048e-01, PNorm = 74.5186, GNorm = 0.7084, lr_0 = 9.8890e-04
Validation prc-auc = 0.521760
Epoch 15
Validation prc-auc = 0.464793
Epoch 16
Validation prc-auc = 0.493584
Epoch 17
Validation prc-auc = 0.445341
Epoch 18
Validation prc-auc = 0.517131
Epoch 19
Loss = 5.0237e-01, PNorm = 74.9544, GNorm = 0.5829, lr_0 = 9.8045e-04
Validation prc-auc = 0.539640
Epoch 20
Validation prc-auc = 0.490204
Epoch 21
Validation prc-auc = 0.465551
Epoch 22
Validation prc-auc = 0.515421
Epoch 23
Validation prc-auc = 0.541110
Epoch 24
Loss = 4.0038e-01, PNorm = 75.3886, GNorm = 1.4279, lr_0 = 9.7207e-04
Validation prc-auc = 0.527806
Epoch 25
Validation prc-auc = 0.530325
Epoch 26
Validation prc-auc = 0.529164
Epoch 27
Validation prc-auc = 0.485083
Epoch 28
Validation prc-auc = 0.474584
Epoch 29
Loss = 3.2304e-01, PNorm = 75.8141, GNorm = 0.7421, lr_0 = 9.6376e-04
Validation prc-auc = 0.450689
Epoch 30
Validation prc-auc = 0.488344
Epoch 31
Validation prc-auc = 0.455334
Epoch 32
Validation prc-auc = 0.474005
Epoch 33
Validation prc-auc = 0.493354
Epoch 34
Loss = 1.9892e-01, PNorm = 76.2910, GNorm = 0.5836, lr_0 = 9.5552e-04
Validation prc-auc = 0.464860
Epoch 35
Validation prc-auc = 0.455935
Epoch 36
Validation prc-auc = 0.492342
Epoch 37
Validation prc-auc = 0.471268
Epoch 38
Validation prc-auc = 0.388686
Epoch 39
Loss = 2.3795e-01, PNorm = 76.7459, GNorm = 4.3084, lr_0 = 9.4735e-04
Validation prc-auc = 0.393456
Epoch 40
Validation prc-auc = 0.402963
Epoch 41
Validation prc-auc = 0.401881
Epoch 42
Validation prc-auc = 0.468796
Epoch 43
Validation prc-auc = 0.493022
Epoch 44
Loss = 2.8166e-01, PNorm = 77.1737, GNorm = 1.0936, lr_0 = 9.3925e-04
Validation prc-auc = 0.482922
Epoch 45
Validation prc-auc = 0.447143
Epoch 46
Validation prc-auc = 0.400724
Epoch 47
Validation prc-auc = 0.399794
Epoch 48
Validation prc-auc = 0.451605
Epoch 49
Loss = 1.2211e-01, PNorm = 77.6471, GNorm = 0.4552, lr_0 = 9.3122e-04
Validation prc-auc = 0.402213
Epoch 50
Validation prc-auc = 0.402509
Epoch 51
Validation prc-auc = 0.399045
Epoch 52
Validation prc-auc = 0.396315
Epoch 53
Validation prc-auc = 0.392301
Epoch 54
Loss = 9.0181e-02, PNorm = 78.0702, GNorm = 0.4425, lr_0 = 9.2326e-04
Validation prc-auc = 0.375031
Epoch 55
Validation prc-auc = 0.390065
Epoch 56
Validation prc-auc = 0.397076
Epoch 57
Validation prc-auc = 0.478341
Epoch 58
Validation prc-auc = 0.480810
Epoch 59
Loss = 1.0370e-01, PNorm = 78.4029, GNorm = 1.9084, lr_0 = 9.1537e-04
Validation prc-auc = 0.453819
Epoch 60
Validation prc-auc = 0.430699
Epoch 61
Validation prc-auc = 0.415467
Epoch 62
Validation prc-auc = 0.424762
Epoch 63
Validation prc-auc = 0.431016
Epoch 64
Loss = 8.5116e-02, PNorm = 78.6876, GNorm = 0.4956, lr_0 = 9.0754e-04
Validation prc-auc = 0.430549
Epoch 65
Validation prc-auc = 0.438941
Epoch 66
Validation prc-auc = 0.433067
Epoch 67
Validation prc-auc = 0.429159
Epoch 68
Validation prc-auc = 0.382499
Epoch 69
Loss = 7.7225e-02, PNorm = 78.9151, GNorm = 0.3296, lr_0 = 8.9978e-04
Validation prc-auc = 0.382344
Epoch 70
Validation prc-auc = 0.367887
Epoch 71
Validation prc-auc = 0.343324
Epoch 72
Validation prc-auc = 0.314332
Epoch 73
Validation prc-auc = 0.370569
Epoch 74
Loss = 1.6062e-01, PNorm = 79.1252, GNorm = 6.0467, lr_0 = 8.9209e-04
Validation prc-auc = 0.369863
Epoch 75
Validation prc-auc = 0.390501
Epoch 76
Validation prc-auc = 0.374536
Epoch 77
Validation prc-auc = 0.459163
Epoch 78
Validation prc-auc = 0.371275
Epoch 79
Loss = 9.5258e-02, PNorm = 79.4902, GNorm = 0.9187, lr_0 = 8.8447e-04
Validation prc-auc = 0.380676
Epoch 80
Validation prc-auc = 0.441994
Epoch 81
Validation prc-auc = 0.445397
Epoch 82
Validation prc-auc = 0.432275
Epoch 83
Validation prc-auc = 0.382269
Epoch 84
Loss = 3.3276e-02, PNorm = 79.8878, GNorm = 0.4369, lr_0 = 8.7691e-04
Validation prc-auc = 0.377984
Epoch 85
Validation prc-auc = 0.379604
Epoch 86
Validation prc-auc = 0.408901
Epoch 87
Validation prc-auc = 0.405085
Epoch 88
Validation prc-auc = 0.410854
Epoch 89
Loss = 6.8158e-02, PNorm = 80.1855, GNorm = 0.6212, lr_0 = 8.6941e-04
Validation prc-auc = 0.344922
Epoch 90
Validation prc-auc = 0.347796
Epoch 91
Validation prc-auc = 0.353742
Epoch 92
Validation prc-auc = 0.327172
Epoch 93
Validation prc-auc = 0.319977
Epoch 94
Loss = 4.8848e-02, PNorm = 80.4174, GNorm = 1.8782, lr_0 = 8.6198e-04
Validation prc-auc = 0.327740
Epoch 95
Validation prc-auc = 0.326196
Epoch 96
Validation prc-auc = 0.333893
Epoch 97
Validation prc-auc = 0.336602
Epoch 98
Validation prc-auc = 0.342705
Epoch 99
Loss = 2.7039e-02, PNorm = 80.6153, GNorm = 0.3125, lr_0 = 8.5461e-04
Validation prc-auc = 0.374764
Epoch 100
Validation prc-auc = 0.363413
Epoch 101
Validation prc-auc = 0.381100
Epoch 102
Validation prc-auc = 0.382917
Epoch 103
Validation prc-auc = 0.375235
Epoch 104
Loss = 1.8775e-02, PNorm = 80.8032, GNorm = 0.1812, lr_0 = 8.4730e-04
Validation prc-auc = 0.378995
Epoch 105
Validation prc-auc = 0.370045
Epoch 106
Validation prc-auc = 0.345557
Epoch 107
Validation prc-auc = 0.353588
Epoch 108
Validation prc-auc = 0.354188
Epoch 109
Loss = 4.8696e-03, PNorm = 80.9590, GNorm = 0.0442, lr_0 = 8.4006e-04
Validation prc-auc = 0.345153
Epoch 110
Validation prc-auc = 0.336612
Epoch 111
Validation prc-auc = 0.347930
Epoch 112
Validation prc-auc = 0.354915
Epoch 113
Validation prc-auc = 0.346871
Epoch 114
Loss = 4.2175e-03, PNorm = 81.0569, GNorm = 0.0236, lr_0 = 8.3288e-04
Validation prc-auc = 0.343741
Epoch 115
Validation prc-auc = 0.336505
Epoch 116
Validation prc-auc = 0.335940
Epoch 117
Validation prc-auc = 0.344154
Epoch 118
Validation prc-auc = 0.355446
Epoch 119
Loss = 1.1717e-02, PNorm = 81.1403, GNorm = 0.6101, lr_0 = 8.2576e-04
Validation prc-auc = 0.347185
Epoch 120
Validation prc-auc = 0.316830
Epoch 121
Validation prc-auc = 0.284471
Epoch 122
Validation prc-auc = 0.284850
Epoch 123
Validation prc-auc = 0.293029
Epoch 124
Loss = 1.2443e-03, PNorm = 81.2172, GNorm = 0.0262, lr_0 = 8.1870e-04
Validation prc-auc = 0.305806
Epoch 125
Validation prc-auc = 0.305130
Epoch 126
Validation prc-auc = 0.313914
Epoch 127
Validation prc-auc = 0.320632
Epoch 128
Validation prc-auc = 0.323465
Epoch 129
Loss = 2.5052e-03, PNorm = 81.2658, GNorm = 0.0263, lr_0 = 8.1170e-04
Validation prc-auc = 0.342889
Epoch 130
Validation prc-auc = 0.345375
Epoch 131
Validation prc-auc = 0.347685
Epoch 132
Validation prc-auc = 0.365422
Epoch 133
Validation prc-auc = 0.356892
Epoch 134
Loss = 9.0667e-03, PNorm = 81.3163, GNorm = 0.0644, lr_0 = 8.0476e-04
Validation prc-auc = 0.368311
Epoch 135
Validation prc-auc = 0.345980
Epoch 136
Validation prc-auc = 0.343467
Epoch 137
Validation prc-auc = 0.336232
Epoch 138
Validation prc-auc = 0.357612
Epoch 139
Loss = 3.8221e-03, PNorm = 81.4022, GNorm = 0.2294, lr_0 = 7.9788e-04
Validation prc-auc = 0.371917
Epoch 140
Validation prc-auc = 0.363235
Epoch 141
Validation prc-auc = 0.363422
Epoch 142
Validation prc-auc = 0.384731
Epoch 143
Validation prc-auc = 0.385516
Epoch 144
Loss = 1.5102e-02, PNorm = 81.4791, GNorm = 0.7564, lr_0 = 7.9106e-04
Validation prc-auc = 0.387754
Epoch 145
Validation prc-auc = 0.400144
Epoch 146
Validation prc-auc = 0.381479
Epoch 147
Validation prc-auc = 0.353162
Epoch 148
Validation prc-auc = 0.337101
Epoch 149
Loss = 2.5394e-02, PNorm = 81.5745, GNorm = 0.0555, lr_0 = 7.8430e-04
Validation prc-auc = 0.352534
Epoch 150
Validation prc-auc = 0.338340
Epoch 151
Validation prc-auc = 0.342468
Epoch 152
Validation prc-auc = 0.323048
Epoch 153
Validation prc-auc = 0.346800
Epoch 154
Loss = 1.7330e-03, PNorm = 81.6790, GNorm = 0.0398, lr_0 = 7.7759e-04
Validation prc-auc = 0.353563
Epoch 155
Validation prc-auc = 0.353864
Epoch 156
Validation prc-auc = 0.336546
Epoch 157
Validation prc-auc = 0.343490
Epoch 158
Validation prc-auc = 0.339546
Epoch 159
Loss = 2.8350e-02, PNorm = 81.7620, GNorm = 0.0577, lr_0 = 7.7095e-04
Validation prc-auc = 0.384352
Epoch 160
Validation prc-auc = 0.286960
Epoch 161
Validation prc-auc = 0.289310
Epoch 162
Validation prc-auc = 0.332115
Epoch 163
Validation prc-auc = 0.344328
Epoch 164
Loss = 1.8660e-02, PNorm = 81.8813, GNorm = 0.7917, lr_0 = 7.6436e-04
Validation prc-auc = 0.373931
Epoch 165
Validation prc-auc = 0.377697
Epoch 166
Validation prc-auc = 0.349814
Epoch 167
Validation prc-auc = 0.351226
Epoch 168
Validation prc-auc = 0.351377
Epoch 169
Loss = 3.9472e-03, PNorm = 82.0264, GNorm = 0.2374, lr_0 = 7.5782e-04
Validation prc-auc = 0.371554
Epoch 170
Validation prc-auc = 0.380115
Epoch 171
Validation prc-auc = 0.387919
Epoch 172
Validation prc-auc = 0.394375
Epoch 173
Validation prc-auc = 0.395658
Epoch 174
Loss = 1.4288e-03, PNorm = 82.1176, GNorm = 0.0077, lr_0 = 7.5134e-04
Validation prc-auc = 0.396040
Epoch 175
Validation prc-auc = 0.396391
Epoch 176
Validation prc-auc = 0.395949
Epoch 177
Validation prc-auc = 0.396362
Epoch 178
Validation prc-auc = 0.397234
Epoch 179
Loss = 9.2842e-04, PNorm = 82.1733, GNorm = 0.0197, lr_0 = 7.4492e-04
Validation prc-auc = 0.397910
Epoch 180
Validation prc-auc = 0.392050
Epoch 181
Validation prc-auc = 0.391666
Epoch 182
Validation prc-auc = 0.391411
Epoch 183
Validation prc-auc = 0.384416
Epoch 184
Loss = 1.6789e-03, PNorm = 82.2074, GNorm = 0.0164, lr_0 = 7.3855e-04
Validation prc-auc = 0.393105
Epoch 185
Validation prc-auc = 0.388169
Epoch 186
Validation prc-auc = 0.388596
Epoch 187
Validation prc-auc = 0.388080
Epoch 188
Validation prc-auc = 0.387369
Epoch 189
Loss = 1.6806e-04, PNorm = 82.2329, GNorm = 0.0030, lr_0 = 7.3224e-04
Validation prc-auc = 0.387393
Epoch 190
Validation prc-auc = 0.387807
Epoch 191
Validation prc-auc = 0.387292
Epoch 192
Validation prc-auc = 0.387730
Epoch 193
Validation prc-auc = 0.387413
Epoch 194
Loss = 1.5007e-04, PNorm = 82.2467, GNorm = 0.0032, lr_0 = 7.2598e-04
Validation prc-auc = 0.387398
Epoch 195
Validation prc-auc = 0.387471
Epoch 196
Validation prc-auc = 0.387697
Epoch 197
Validation prc-auc = 0.387760
Epoch 198
Validation prc-auc = 0.387811
Epoch 199
Loss = 7.6470e-05, PNorm = 82.2567, GNorm = 0.0026, lr_0 = 7.1977e-04
Validation prc-auc = 0.387197
Epoch 200
Validation prc-auc = 0.387558
Epoch 201
Validation prc-auc = 0.387778
Epoch 202
Validation prc-auc = 0.388223
Epoch 203
Validation prc-auc = 0.387550
Epoch 204
Loss = 1.7162e-04, PNorm = 82.2664, GNorm = 0.0059, lr_0 = 7.1362e-04
Validation prc-auc = 0.386247
Epoch 205
Validation prc-auc = 0.386513
Epoch 206
Validation prc-auc = 0.385150
Epoch 207
Validation prc-auc = 0.384880
Epoch 208
Validation prc-auc = 0.385460
Epoch 209
Loss = 2.8802e-04, PNorm = 82.2760, GNorm = 0.0333, lr_0 = 7.0752e-04
Validation prc-auc = 0.385036
Epoch 210
Validation prc-auc = 0.385036
Epoch 211
Validation prc-auc = 0.385334
Epoch 212
Validation prc-auc = 0.385211
Epoch 213
Validation prc-auc = 0.384656
Epoch 214
Loss = 4.9269e-05, PNorm = 82.2815, GNorm = 0.0018, lr_0 = 7.0147e-04
Validation prc-auc = 0.384136
Epoch 215
Validation prc-auc = 0.384724
Epoch 216
Validation prc-auc = 0.384724
Epoch 217
Validation prc-auc = 0.384492
Epoch 218
Validation prc-auc = 0.384411
Epoch 219
Loss = 7.5909e-05, PNorm = 82.2858, GNorm = 0.0023, lr_0 = 6.9548e-04
Validation prc-auc = 0.379899
Epoch 220
Validation prc-auc = 0.379734
Epoch 221
Validation prc-auc = 0.379577
Epoch 222
Validation prc-auc = 0.379449
Epoch 223
Validation prc-auc = 0.379223
Epoch 224
Loss = 8.3299e-05, PNorm = 82.2894, GNorm = 0.0008, lr_0 = 6.8953e-04
Validation prc-auc = 0.379392
Epoch 225
Validation prc-auc = 0.379392
Epoch 226
Validation prc-auc = 0.379392
Epoch 227
Validation prc-auc = 0.379528
Epoch 228
Validation prc-auc = 0.379528
Epoch 229
Loss = 2.5866e-05, PNorm = 82.2922, GNorm = 0.0007, lr_0 = 6.8364e-04
Validation prc-auc = 0.379292
Epoch 230
Validation prc-auc = 0.379224
Epoch 231
Validation prc-auc = 0.379138
Epoch 232
Validation prc-auc = 0.379069
Epoch 233
Validation prc-auc = 0.379069
Epoch 234
Loss = 3.3652e-05, PNorm = 82.2946, GNorm = 0.0008, lr_0 = 6.7779e-04
Validation prc-auc = 0.378387
Epoch 235
Validation prc-auc = 0.378287
Epoch 236
Validation prc-auc = 0.378513
Epoch 237
Validation prc-auc = 0.378454
Epoch 238
Validation prc-auc = 0.378454
Epoch 239
Loss = 4.4570e-05, PNorm = 82.2970, GNorm = 0.0033, lr_0 = 6.7200e-04
Validation prc-auc = 0.378523
Epoch 240
Validation prc-auc = 0.378431
Epoch 241
Validation prc-auc = 0.378578
Epoch 242
Validation prc-auc = 0.378578
Epoch 243
Validation prc-auc = 0.378426
Epoch 244
Loss = 2.6721e-05, PNorm = 82.2999, GNorm = 0.0008, lr_0 = 6.6625e-04
Validation prc-auc = 0.378279
Epoch 245
Validation prc-auc = 0.377837
Epoch 246
Validation prc-auc = 0.377622
Epoch 247
Validation prc-auc = 0.377753
Epoch 248
Validation prc-auc = 0.377610
Epoch 249
Loss = 1.7945e-05, PNorm = 82.3026, GNorm = 0.0004, lr_0 = 6.6056e-04
Validation prc-auc = 0.377610
Epoch 250
Validation prc-auc = 0.377400
Epoch 251
Validation prc-auc = 0.376788
Epoch 252
Validation prc-auc = 0.376788
Epoch 253
Validation prc-auc = 0.376788
Epoch 254
Loss = 1.3306e-05, PNorm = 82.3045, GNorm = 0.0004, lr_0 = 6.5491e-04
Validation prc-auc = 0.376857
Epoch 255
Validation prc-auc = 0.376857
Epoch 256
Validation prc-auc = 0.376857
Epoch 257
Validation prc-auc = 0.376928
Epoch 258
Validation prc-auc = 0.376928
Epoch 259
Loss = 1.0570e-05, PNorm = 82.3061, GNorm = 0.0004, lr_0 = 6.4931e-04
Validation prc-auc = 0.377066
Epoch 260
Validation prc-auc = 0.377066
Epoch 261
Validation prc-auc = 0.377066
Epoch 262
Validation prc-auc = 0.377066
Epoch 263
Validation prc-auc = 0.377066
Epoch 264
Loss = 1.6843e-05, PNorm = 82.3077, GNorm = 0.0006, lr_0 = 6.4376e-04
Validation prc-auc = 0.377211
Epoch 265
Validation prc-auc = 0.377211
Epoch 266
Validation prc-auc = 0.377211
Epoch 267
Validation prc-auc = 0.377066
Epoch 268
Validation prc-auc = 0.377066
Epoch 269
Loss = 9.5102e-06, PNorm = 82.3094, GNorm = 0.0003, lr_0 = 6.3826e-04
Validation prc-auc = 0.377137
Epoch 270
Validation prc-auc = 0.377196
Epoch 271
Validation prc-auc = 0.377196
Epoch 272
Validation prc-auc = 0.377196
Epoch 273
Validation prc-auc = 0.377058
Epoch 274
Loss = 1.3034e-05, PNorm = 82.3110, GNorm = 0.0004, lr_0 = 6.3280e-04
Validation prc-auc = 0.376672
Epoch 275
Validation prc-auc = 0.376822
Epoch 276
Validation prc-auc = 0.376688
Epoch 277
Validation prc-auc = 0.376688
Epoch 278
Validation prc-auc = 0.376688
Epoch 279
Loss = 1.5714e-05, PNorm = 82.3123, GNorm = 0.0011, lr_0 = 6.2739e-04
Validation prc-auc = 0.376688
Epoch 280
Validation prc-auc = 0.376688
Epoch 281
Validation prc-auc = 0.376688
Epoch 282
Validation prc-auc = 0.376688
Epoch 283
Validation prc-auc = 0.376688
Epoch 284
Loss = 6.4825e-06, PNorm = 82.3137, GNorm = 0.0003, lr_0 = 6.2203e-04
Validation prc-auc = 0.376547
Epoch 285
Validation prc-auc = 0.376338
Epoch 286
Validation prc-auc = 0.376338
Epoch 287
Validation prc-auc = 0.376338
Epoch 288
Validation prc-auc = 0.376547
Epoch 289
Loss = 1.3806e-05, PNorm = 82.3148, GNorm = 0.0011, lr_0 = 6.1671e-04
Validation prc-auc = 0.376547
Epoch 290
Validation prc-auc = 0.376547
Epoch 291
Validation prc-auc = 0.376547
Epoch 292
Validation prc-auc = 0.376489
Epoch 293
Validation prc-auc = 0.376489
Epoch 294
Loss = 1.3300e-05, PNorm = 82.3159, GNorm = 0.0007, lr_0 = 6.1144e-04
Validation prc-auc = 0.376489
Epoch 295
Validation prc-auc = 0.376630
Epoch 296
Validation prc-auc = 0.376489
Epoch 297
Validation prc-auc = 0.376489
Epoch 298
Validation prc-auc = 0.376417
Epoch 299
Loss = 1.3648e-05, PNorm = 82.3173, GNorm = 0.0003, lr_0 = 6.0621e-04
Validation prc-auc = 0.376417
Model 0 best validation prc-auc = 0.541110 on epoch 23
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.586841
Ensemble test prc-auc = 0.586841
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.098973
Epoch 1
Validation prc-auc = 0.137361
Epoch 2
Validation prc-auc = 0.285812
Epoch 3
Validation prc-auc = 0.150636
Epoch 4
Loss = 6.6934e-01, PNorm = 73.7928, GNorm = 0.4008, lr_0 = 6.5000e-04
Validation prc-auc = 0.188611
Epoch 5
Validation prc-auc = 0.388606
Epoch 6
Validation prc-auc = 0.372845
Epoch 7
Validation prc-auc = 0.488340
Epoch 8
Validation prc-auc = 0.358225
Epoch 9
Loss = 6.5015e-01, PNorm = 74.0734, GNorm = 0.4097, lr_0 = 9.9743e-04
Validation prc-auc = 0.436886
Epoch 10
Validation prc-auc = 0.464893
Epoch 11
Validation prc-auc = 0.501635
Epoch 12
Validation prc-auc = 0.506838
Epoch 13
Validation prc-auc = 0.502123
Epoch 14
Loss = 6.1937e-01, PNorm = 74.4485, GNorm = 0.2644, lr_0 = 9.8890e-04
Validation prc-auc = 0.491809
Epoch 15
Validation prc-auc = 0.456742
Epoch 16
Validation prc-auc = 0.368027
Epoch 17
Validation prc-auc = 0.386512
Epoch 18
Validation prc-auc = 0.432711
Epoch 19
Loss = 4.3296e-01, PNorm = 74.8594, GNorm = 0.2987, lr_0 = 9.8045e-04
Validation prc-auc = 0.410551
Epoch 20
Validation prc-auc = 0.464186
Epoch 21
Validation prc-auc = 0.491142
Epoch 22
Validation prc-auc = 0.533226
Epoch 23
Validation prc-auc = 0.386576
Epoch 24
Loss = 4.6486e-01, PNorm = 75.2320, GNorm = 0.4532, lr_0 = 9.7207e-04
Validation prc-auc = 0.387283
Epoch 25
Validation prc-auc = 0.437242
Epoch 26
Validation prc-auc = 0.474584
Epoch 27
Validation prc-auc = 0.470647
Epoch 28
Validation prc-auc = 0.486098
Epoch 29
Loss = 4.6913e-01, PNorm = 75.6148, GNorm = 0.5013, lr_0 = 9.6376e-04
Validation prc-auc = 0.529569
Epoch 30
Validation prc-auc = 0.539000
Epoch 31
Validation prc-auc = 0.538356
Epoch 32
Validation prc-auc = 0.540650
Epoch 33
Validation prc-auc = 0.538030
Epoch 34
Loss = 3.5061e-01, PNorm = 75.9631, GNorm = 0.4152, lr_0 = 9.5552e-04
Validation prc-auc = 0.539796
Epoch 35
Validation prc-auc = 0.522394
Epoch 36
Validation prc-auc = 0.515745
Epoch 37
Validation prc-auc = 0.527452
Epoch 38
Validation prc-auc = 0.523233
Epoch 39
Loss = 3.7586e-01, PNorm = 76.3348, GNorm = 3.3386, lr_0 = 9.4735e-04
Validation prc-auc = 0.520635
Epoch 40
Validation prc-auc = 0.516354
Epoch 41
Validation prc-auc = 0.508227
Epoch 42
Validation prc-auc = 0.520206
Epoch 43
Validation prc-auc = 0.482107
Epoch 44
Loss = 4.3939e-01, PNorm = 76.6761, GNorm = 0.9970, lr_0 = 9.3925e-04
Validation prc-auc = 0.509801
Epoch 45
Validation prc-auc = 0.528506
Epoch 46
Validation prc-auc = 0.499621
Epoch 47
Validation prc-auc = 0.499614
Epoch 48
Validation prc-auc = 0.500709
Epoch 49
Loss = 2.7312e-01, PNorm = 77.0602, GNorm = 2.0892, lr_0 = 9.3122e-04
Validation prc-auc = 0.498507
Epoch 50
Validation prc-auc = 0.493754
Epoch 51
Validation prc-auc = 0.488864
Epoch 52
Validation prc-auc = 0.463866
Epoch 53
Validation prc-auc = 0.434665
Epoch 54
Loss = 1.3648e-01, PNorm = 77.4449, GNorm = 0.5896, lr_0 = 9.2326e-04
Validation prc-auc = 0.437413
Epoch 55
Validation prc-auc = 0.464630
Epoch 56
Validation prc-auc = 0.456748
Epoch 57
Validation prc-auc = 0.421258
Epoch 58
Validation prc-auc = 0.445522
Epoch 59
Loss = 1.2267e-01, PNorm = 77.8171, GNorm = 0.2192, lr_0 = 9.1537e-04
Validation prc-auc = 0.428664
Epoch 60
Validation prc-auc = 0.477406
Epoch 61
Validation prc-auc = 0.368943
Epoch 62
Validation prc-auc = 0.344584
Epoch 63
Validation prc-auc = 0.327536
Epoch 64
Loss = 9.0983e-02, PNorm = 78.1789, GNorm = 0.8998, lr_0 = 9.0754e-04
Validation prc-auc = 0.379993
Epoch 65
Validation prc-auc = 0.392782
Epoch 66
Validation prc-auc = 0.470000
Epoch 67
Validation prc-auc = 0.451145
Epoch 68
Validation prc-auc = 0.434488
Epoch 69
Loss = 7.5992e-02, PNorm = 78.5247, GNorm = 2.4032, lr_0 = 8.9978e-04
Validation prc-auc = 0.428142
Epoch 70
Validation prc-auc = 0.374049
Epoch 71
Validation prc-auc = 0.359285
Epoch 72
Validation prc-auc = 0.323155
Epoch 73
Validation prc-auc = 0.299588
Epoch 74
Loss = 6.7368e-02, PNorm = 78.8215, GNorm = 0.8190, lr_0 = 8.9209e-04
Validation prc-auc = 0.301630
Epoch 75
Validation prc-auc = 0.297716
Epoch 76
Validation prc-auc = 0.367926
Epoch 77
Validation prc-auc = 0.413349
Epoch 78
Validation prc-auc = 0.434767
Epoch 79
Loss = 1.5415e-01, PNorm = 79.0783, GNorm = 1.6034, lr_0 = 8.8447e-04
Validation prc-auc = 0.471429
Epoch 80
Validation prc-auc = 0.441092
Epoch 81
Validation prc-auc = 0.367206
Epoch 82
Validation prc-auc = 0.379188
Epoch 83
Validation prc-auc = 0.435616
Epoch 84
Loss = 8.8463e-02, PNorm = 79.3617, GNorm = 0.5404, lr_0 = 8.7691e-04
Validation prc-auc = 0.417730
Epoch 85
Validation prc-auc = 0.384537
Epoch 86
Validation prc-auc = 0.389210
Epoch 87
Validation prc-auc = 0.390223
Epoch 88
Validation prc-auc = 0.469201
Epoch 89
Loss = 8.6460e-02, PNorm = 79.6313, GNorm = 1.3962, lr_0 = 8.6941e-04
Validation prc-auc = 0.461814
Epoch 90
Validation prc-auc = 0.371639
Epoch 91
Validation prc-auc = 0.352350
Epoch 92
Validation prc-auc = 0.371330
Epoch 93
Validation prc-auc = 0.294602
Epoch 94
Loss = 6.9157e-02, PNorm = 79.8676, GNorm = 1.2530, lr_0 = 8.6198e-04
Validation prc-auc = 0.341640
Epoch 95
Validation prc-auc = 0.377552
Epoch 96
Validation prc-auc = 0.330299
Epoch 97
Validation prc-auc = 0.355675
Epoch 98
Validation prc-auc = 0.341538
Epoch 99
Loss = 2.1191e-02, PNorm = 80.0583, GNorm = 0.7215, lr_0 = 8.5461e-04
Validation prc-auc = 0.342955
Epoch 100
Validation prc-auc = 0.346326
Epoch 101
Validation prc-auc = 0.337360
Epoch 102
Validation prc-auc = 0.352750
Epoch 103
Validation prc-auc = 0.360541
Epoch 104
Loss = 6.2490e-02, PNorm = 80.2209, GNorm = 0.1879, lr_0 = 8.4730e-04
Validation prc-auc = 0.358743
Epoch 105
Validation prc-auc = 0.341746
Epoch 106
Validation prc-auc = 0.391720
Epoch 107
Validation prc-auc = 0.398226
Epoch 108
Validation prc-auc = 0.410638
Epoch 109
Loss = 2.8986e-02, PNorm = 80.3913, GNorm = 1.2203, lr_0 = 8.4006e-04
Validation prc-auc = 0.402769
Epoch 110
Validation prc-auc = 0.401912
Epoch 111
Validation prc-auc = 0.384496
Epoch 112
Validation prc-auc = 0.324223
Epoch 113
Validation prc-auc = 0.266073
Epoch 114
Loss = 4.3950e-02, PNorm = 80.5770, GNorm = 1.8303, lr_0 = 8.3288e-04
Validation prc-auc = 0.272293
Epoch 115
Validation prc-auc = 0.314358
Epoch 116
Validation prc-auc = 0.336217
Epoch 117
Validation prc-auc = 0.367743
Epoch 118
Validation prc-auc = 0.276127
Epoch 119
Loss = 6.7384e-02, PNorm = 80.7313, GNorm = 0.9053, lr_0 = 8.2576e-04
Validation prc-auc = 0.298288
Epoch 120
Validation prc-auc = 0.288197
Epoch 121
Validation prc-auc = 0.349306
Epoch 122
Validation prc-auc = 0.357192
Epoch 123
Validation prc-auc = 0.358690
Epoch 124
Loss = 1.1766e-02, PNorm = 80.8813, GNorm = 0.0560, lr_0 = 8.1870e-04
Validation prc-auc = 0.394839
Epoch 125
Validation prc-auc = 0.436858
Epoch 126
Validation prc-auc = 0.443577
Epoch 127
Validation prc-auc = 0.418187
Epoch 128
Validation prc-auc = 0.419499
Epoch 129
Loss = 3.7211e-02, PNorm = 81.0222, GNorm = 0.0407, lr_0 = 8.1170e-04
Validation prc-auc = 0.369083
Epoch 130
Validation prc-auc = 0.365978
Epoch 131
Validation prc-auc = 0.403342
Epoch 132
Validation prc-auc = 0.416175
Epoch 133
Validation prc-auc = 0.414016
Epoch 134
Loss = 4.7387e-03, PNorm = 81.1213, GNorm = 0.2367, lr_0 = 8.0476e-04
Validation prc-auc = 0.415286
Epoch 135
Validation prc-auc = 0.363460
Epoch 136
Validation prc-auc = 0.409463
Epoch 137
Validation prc-auc = 0.398828
Epoch 138
Validation prc-auc = 0.393914
Epoch 139
Loss = 4.9417e-02, PNorm = 81.1948, GNorm = 0.5075, lr_0 = 7.9788e-04
Validation prc-auc = 0.388165
Epoch 140
Validation prc-auc = 0.379623
Epoch 141
Validation prc-auc = 0.401958
Epoch 142
Validation prc-auc = 0.380412
Epoch 143
Validation prc-auc = 0.376253
Epoch 144
Loss = 1.2254e-02, PNorm = 81.2602, GNorm = 0.0683, lr_0 = 7.9106e-04
Validation prc-auc = 0.375378
Epoch 145
Validation prc-auc = 0.374728
Epoch 146
Validation prc-auc = 0.286129
Epoch 147
Validation prc-auc = 0.298123
Epoch 148
Validation prc-auc = 0.286206
Epoch 149
Loss = 2.5378e-02, PNorm = 81.3127, GNorm = 2.5105, lr_0 = 7.8430e-04
Validation prc-auc = 0.311682
Epoch 150
Validation prc-auc = 0.360135
Epoch 151
Validation prc-auc = 0.356730
Epoch 152
Validation prc-auc = 0.340007
Epoch 153
Validation prc-auc = 0.275722
Epoch 154
Loss = 8.4544e-03, PNorm = 81.3969, GNorm = 0.0161, lr_0 = 7.7759e-04
Validation prc-auc = 0.375749
Epoch 155
Validation prc-auc = 0.410793
Epoch 156
Validation prc-auc = 0.369771
Epoch 157
Validation prc-auc = 0.356985
Epoch 158
Validation prc-auc = 0.336192
Epoch 159
Loss = 1.1165e-02, PNorm = 81.4882, GNorm = 0.5315, lr_0 = 7.7095e-04
Validation prc-auc = 0.338946
Epoch 160
Validation prc-auc = 0.350993
Epoch 161
Validation prc-auc = 0.300525
Epoch 162
Validation prc-auc = 0.270749
Epoch 163
Validation prc-auc = 0.312258
Epoch 164
Loss = 5.9456e-03, PNorm = 81.5859, GNorm = 0.0129, lr_0 = 7.6436e-04
Validation prc-auc = 0.320492
Epoch 165
Validation prc-auc = 0.321344
Epoch 166
Validation prc-auc = 0.328386
Epoch 167
Validation prc-auc = 0.329401
Epoch 168
Validation prc-auc = 0.325832
Epoch 169
Loss = 2.1951e-03, PNorm = 81.6559, GNorm = 0.0113, lr_0 = 7.5782e-04
Validation prc-auc = 0.326606
Epoch 170
Validation prc-auc = 0.326797
Epoch 171
Validation prc-auc = 0.326281
Epoch 172
Validation prc-auc = 0.319153
Epoch 173
Validation prc-auc = 0.322456
Epoch 174
Loss = 5.3779e-03, PNorm = 81.7006, GNorm = 0.4221, lr_0 = 7.5134e-04
Validation prc-auc = 0.296463
Epoch 175
Validation prc-auc = 0.272161
Epoch 176
Validation prc-auc = 0.256447
Epoch 177
Validation prc-auc = 0.250435
Epoch 178
Validation prc-auc = 0.257389
Epoch 179
Loss = 4.3249e-04, PNorm = 81.7456, GNorm = 0.0075, lr_0 = 7.4492e-04
Validation prc-auc = 0.264249
Epoch 180
Validation prc-auc = 0.259030
Epoch 181
Validation prc-auc = 0.334898
Epoch 182
Validation prc-auc = 0.303396
Epoch 183
Validation prc-auc = 0.307452
Epoch 184
Loss = 1.0711e-03, PNorm = 81.7788, GNorm = 0.0377, lr_0 = 7.3855e-04
Validation prc-auc = 0.355746
Epoch 185
Validation prc-auc = 0.357442
Epoch 186
Validation prc-auc = 0.351068
Epoch 187
Validation prc-auc = 0.363704
Epoch 188
Validation prc-auc = 0.365918
Epoch 189
Loss = 4.7593e-04, PNorm = 81.8055, GNorm = 0.0058, lr_0 = 7.3224e-04
Validation prc-auc = 0.368128
Epoch 190
Validation prc-auc = 0.372648
Epoch 191
Validation prc-auc = 0.378676
Epoch 192
Validation prc-auc = 0.378536
Epoch 193
Validation prc-auc = 0.353411
Epoch 194
Loss = 4.8212e-04, PNorm = 81.8204, GNorm = 0.0274, lr_0 = 7.2598e-04
Validation prc-auc = 0.351201
Epoch 195
Validation prc-auc = 0.405471
Epoch 196
Validation prc-auc = 0.404930
Epoch 197
Validation prc-auc = 0.426143
Epoch 198
Validation prc-auc = 0.455540
Epoch 199
Loss = 2.1182e-04, PNorm = 81.8434, GNorm = 0.0039, lr_0 = 7.1977e-04
Validation prc-auc = 0.451847
Epoch 200
Validation prc-auc = 0.447199
Epoch 201
Validation prc-auc = 0.446418
Epoch 202
Validation prc-auc = 0.450161
Epoch 203
Validation prc-auc = 0.445396
Epoch 204
Loss = 2.3589e-04, PNorm = 81.8564, GNorm = 0.0415, lr_0 = 7.1362e-04
Validation prc-auc = 0.445396
Epoch 205
Validation prc-auc = 0.441638
Epoch 206
Validation prc-auc = 0.446334
Epoch 207
Validation prc-auc = 0.446634
Epoch 208
Validation prc-auc = 0.446867
Epoch 209
Loss = 1.0086e-04, PNorm = 81.8646, GNorm = 0.0028, lr_0 = 7.0752e-04
Validation prc-auc = 0.447011
Epoch 210
Validation prc-auc = 0.447245
Epoch 211
Validation prc-auc = 0.453989
Epoch 212
Validation prc-auc = 0.451139
Epoch 213
Validation prc-auc = 0.451413
Epoch 214
Loss = 3.3500e-04, PNorm = 81.8741, GNorm = 0.0151, lr_0 = 7.0147e-04
Validation prc-auc = 0.436660
Epoch 215
Validation prc-auc = 0.412075
Epoch 216
Validation prc-auc = 0.382194
Epoch 217
Validation prc-auc = 0.380549
Epoch 218
Validation prc-auc = 0.380452
Epoch 219
Loss = 2.4036e-04, PNorm = 81.8861, GNorm = 0.0092, lr_0 = 6.9548e-04
Validation prc-auc = 0.408204
Epoch 220
Validation prc-auc = 0.408624
Epoch 221
Validation prc-auc = 0.428069
Epoch 222
Validation prc-auc = 0.428136
Epoch 223
Validation prc-auc = 0.428503
Epoch 224
Loss = 1.7543e-04, PNorm = 81.8970, GNorm = 0.0085, lr_0 = 6.8953e-04
Validation prc-auc = 0.422352
Epoch 225
Validation prc-auc = 0.422205
Epoch 226
Validation prc-auc = 0.422205
Epoch 227
Validation prc-auc = 0.422205
Epoch 228
Validation prc-auc = 0.422205
Epoch 229
Loss = 8.1667e-05, PNorm = 81.9039, GNorm = 0.0028, lr_0 = 6.8364e-04
Validation prc-auc = 0.422205
Epoch 230
Validation prc-auc = 0.422205
Epoch 231
Validation prc-auc = 0.422205
Epoch 232
Validation prc-auc = 0.422205
Epoch 233
Validation prc-auc = 0.422205
Epoch 234
Loss = 1.0105e-04, PNorm = 81.9095, GNorm = 0.0014, lr_0 = 6.7779e-04
Validation prc-auc = 0.422205
Epoch 235
Validation prc-auc = 0.422129
Epoch 236
Validation prc-auc = 0.422282
Epoch 237
Validation prc-auc = 0.422282
Epoch 238
Validation prc-auc = 0.422282
Epoch 239
Loss = 8.4581e-05, PNorm = 81.9147, GNorm = 0.0019, lr_0 = 6.7200e-04
Validation prc-auc = 0.422282
Epoch 240
Validation prc-auc = 0.422282
Epoch 241
Validation prc-auc = 0.437282
Epoch 242
Validation prc-auc = 0.437282
Epoch 243
Validation prc-auc = 0.437282
Epoch 244
Loss = 1.8970e-04, PNorm = 81.9188, GNorm = 0.0022, lr_0 = 6.6625e-04
Validation prc-auc = 0.437282
Epoch 245
Validation prc-auc = 0.437282
Epoch 246
Validation prc-auc = 0.437192
Epoch 247
Validation prc-auc = 0.437192
Epoch 248
Validation prc-auc = 0.437192
Epoch 249
Loss = 1.2044e-04, PNorm = 81.9225, GNorm = 0.0013, lr_0 = 6.6056e-04
Validation prc-auc = 0.437192
Epoch 250
Validation prc-auc = 0.437192
Epoch 251
Validation prc-auc = 0.437121
Epoch 252
Validation prc-auc = 0.437121
Epoch 253
Validation prc-auc = 0.437121
Epoch 254
Loss = 1.2831e-04, PNorm = 81.9256, GNorm = 0.0058, lr_0 = 6.5491e-04
Validation prc-auc = 0.437121
Epoch 255
Validation prc-auc = 0.437121
Epoch 256
Validation prc-auc = 0.437121
Epoch 257
Validation prc-auc = 0.437034
Epoch 258
Validation prc-auc = 0.437034
Epoch 259
Loss = 5.9861e-05, PNorm = 81.9283, GNorm = 0.0014, lr_0 = 6.4931e-04
Validation prc-auc = 0.430293
Epoch 260
Validation prc-auc = 0.421959
Epoch 261
Validation prc-auc = 0.421959
Epoch 262
Validation prc-auc = 0.422034
Epoch 263
Validation prc-auc = 0.402589
Epoch 264
Loss = 5.3128e-05, PNorm = 81.9310, GNorm = 0.0010, lr_0 = 6.4376e-04
Validation prc-auc = 0.402589
Epoch 265
Validation prc-auc = 0.402589
Epoch 266
Validation prc-auc = 0.402589
Epoch 267
Validation prc-auc = 0.402677
Epoch 268
Validation prc-auc = 0.402677
Epoch 269
Loss = 1.1197e-04, PNorm = 81.9335, GNorm = 0.0096, lr_0 = 6.3826e-04
Validation prc-auc = 0.402677
Epoch 270
Validation prc-auc = 0.402748
Epoch 271
Validation prc-auc = 0.408988
Epoch 272
Validation prc-auc = 0.408988
Epoch 273
Validation prc-auc = 0.408988
Epoch 274
Loss = 5.1534e-05, PNorm = 81.9368, GNorm = 0.0026, lr_0 = 6.3280e-04
Validation prc-auc = 0.381210
Epoch 275
Validation prc-auc = 0.381210
Epoch 276
Validation prc-auc = 0.381136
Epoch 277
Validation prc-auc = 0.381136
Epoch 278
Validation prc-auc = 0.381136
Epoch 279
Loss = 5.1270e-05, PNorm = 81.9397, GNorm = 0.0014, lr_0 = 6.2739e-04
Validation prc-auc = 0.408843
Epoch 280
Validation prc-auc = 0.402692
Epoch 281
Validation prc-auc = 0.402614
Epoch 282
Validation prc-auc = 0.402447
Epoch 283
Validation prc-auc = 0.402447
Epoch 284
Loss = 9.2671e-05, PNorm = 81.9424, GNorm = 0.0008, lr_0 = 6.2203e-04
Validation prc-auc = 0.402447
Epoch 285
Validation prc-auc = 0.402537
Epoch 286
Validation prc-auc = 0.402537
Epoch 287
Validation prc-auc = 0.402614
Epoch 288
Validation prc-auc = 0.402249
Epoch 289
Loss = 5.1541e-05, PNorm = 81.9461, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.408310
Epoch 290
Validation prc-auc = 0.408381
Epoch 291
Validation prc-auc = 0.408538
Epoch 292
Validation prc-auc = 0.402314
Epoch 293
Validation prc-auc = 0.402314
Epoch 294
Loss = 8.5516e-05, PNorm = 81.9500, GNorm = 0.0018, lr_0 = 6.1144e-04
Validation prc-auc = 0.402387
Epoch 295
Validation prc-auc = 0.402041
Epoch 296
Validation prc-auc = 0.401970
Epoch 297
Validation prc-auc = 0.401970
Epoch 298
Validation prc-auc = 0.401970
Epoch 299
Loss = 4.5730e-05, PNorm = 81.9532, GNorm = 0.0020, lr_0 = 6.0621e-04
Validation prc-auc = 0.401970
Model 0 best validation prc-auc = 0.540650 on epoch 32
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.533971
Ensemble test prc-auc = 0.533971
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.094788
Epoch 1
Validation prc-auc = 0.107387
Epoch 2
Validation prc-auc = 0.179816
Epoch 3
Validation prc-auc = 0.258434
Epoch 4
Loss = 6.7756e-01, PNorm = 73.7861, GNorm = 0.4140, lr_0 = 6.5000e-04
Validation prc-auc = 0.173293
Epoch 5
Validation prc-auc = 0.194121
Epoch 6
Validation prc-auc = 0.398057
Epoch 7
Validation prc-auc = 0.220574
Epoch 8
Validation prc-auc = 0.407957
Epoch 9
Loss = 5.8986e-01, PNorm = 74.0744, GNorm = 0.4275, lr_0 = 9.9743e-04
Validation prc-auc = 0.444394
Epoch 10
Validation prc-auc = 0.483237
Epoch 11
Validation prc-auc = 0.457036
Epoch 12
Validation prc-auc = 0.424734
Epoch 13
Validation prc-auc = 0.461808
Epoch 14
Loss = 4.8584e-01, PNorm = 74.5035, GNorm = 0.5876, lr_0 = 9.8890e-04
Validation prc-auc = 0.457949
Epoch 15
Validation prc-auc = 0.511687
Epoch 16
Validation prc-auc = 0.500057
Epoch 17
Validation prc-auc = 0.506329
Epoch 18
Validation prc-auc = 0.548586
Epoch 19
Loss = 3.8391e-01, PNorm = 74.9418, GNorm = 1.0973, lr_0 = 9.8045e-04
Validation prc-auc = 0.555871
Epoch 20
Validation prc-auc = 0.487214
Epoch 21
Validation prc-auc = 0.494194
Epoch 22
Validation prc-auc = 0.506041
Epoch 23
Validation prc-auc = 0.523993
Epoch 24
Loss = 3.7488e-01, PNorm = 75.3588, GNorm = 0.9342, lr_0 = 9.7207e-04
Validation prc-auc = 0.544281
Epoch 25
Validation prc-auc = 0.518120
Epoch 26
Validation prc-auc = 0.519914
Epoch 27
Validation prc-auc = 0.496691
Epoch 28
Validation prc-auc = 0.491922
Epoch 29
Loss = 3.8905e-01, PNorm = 75.7987, GNorm = 0.4398, lr_0 = 9.6376e-04
Validation prc-auc = 0.486001
Epoch 30
Validation prc-auc = 0.482516
Epoch 31
Validation prc-auc = 0.464617
Epoch 32
Validation prc-auc = 0.470467
Epoch 33
Validation prc-auc = 0.447377
Epoch 34
Loss = 2.7142e-01, PNorm = 76.2483, GNorm = 1.8286, lr_0 = 9.5552e-04
Validation prc-auc = 0.482150
Epoch 35
Validation prc-auc = 0.448315
Epoch 36
Validation prc-auc = 0.507474
Epoch 37
Validation prc-auc = 0.518113
Epoch 38
Validation prc-auc = 0.515836
Epoch 39
Loss = 1.7602e-01, PNorm = 76.7402, GNorm = 1.7973, lr_0 = 9.4735e-04
Validation prc-auc = 0.494134
Epoch 40
Validation prc-auc = 0.450502
Epoch 41
Validation prc-auc = 0.453009
Epoch 42
Validation prc-auc = 0.453467
Epoch 43
Validation prc-auc = 0.451040
Epoch 44
Loss = 1.4803e-01, PNorm = 77.2088, GNorm = 0.5117, lr_0 = 9.3925e-04
Validation prc-auc = 0.401361
Epoch 45
Validation prc-auc = 0.398046
Epoch 46
Validation prc-auc = 0.449786
Epoch 47
Validation prc-auc = 0.432148
Epoch 48
Validation prc-auc = 0.385611
Epoch 49
Loss = 1.0560e-01, PNorm = 77.6721, GNorm = 0.5879, lr_0 = 9.3122e-04
Validation prc-auc = 0.372668
Epoch 50
Validation prc-auc = 0.372067
Epoch 51
Validation prc-auc = 0.389840
Epoch 52
Validation prc-auc = 0.395752
Epoch 53
Validation prc-auc = 0.394979
Epoch 54
Loss = 6.1508e-02, PNorm = 78.0285, GNorm = 0.8360, lr_0 = 9.2326e-04
Validation prc-auc = 0.384980
Epoch 55
Validation prc-auc = 0.439514
Epoch 56
Validation prc-auc = 0.385919
Epoch 57
Validation prc-auc = 0.384293
Epoch 58
Validation prc-auc = 0.376490
Epoch 59
Loss = 1.1774e-01, PNorm = 78.3742, GNorm = 0.5979, lr_0 = 9.1537e-04
Validation prc-auc = 0.388989
Epoch 60
Validation prc-auc = 0.384914
Epoch 61
Validation prc-auc = 0.387752
Epoch 62
Validation prc-auc = 0.400122
Epoch 63
Validation prc-auc = 0.404534
Epoch 64
Loss = 7.3632e-02, PNorm = 78.7179, GNorm = 1.1168, lr_0 = 9.0754e-04
Validation prc-auc = 0.399573
Epoch 65
Validation prc-auc = 0.401869
Epoch 66
Validation prc-auc = 0.439006
Epoch 67
Validation prc-auc = 0.390481
Epoch 68
Validation prc-auc = 0.359215
Epoch 69
Loss = 1.4216e-01, PNorm = 79.0352, GNorm = 0.3050, lr_0 = 8.9978e-04
Validation prc-auc = 0.386858
Epoch 70
Validation prc-auc = 0.356410
Epoch 71
Validation prc-auc = 0.356234
Epoch 72
Validation prc-auc = 0.380984
Epoch 73
Validation prc-auc = 0.358081
Epoch 74
Loss = 4.4306e-02, PNorm = 79.3030, GNorm = 1.4884, lr_0 = 8.9209e-04
Validation prc-auc = 0.353567
Epoch 75
Validation prc-auc = 0.397614
Epoch 76
Validation prc-auc = 0.365340
Epoch 77
Validation prc-auc = 0.284857
Epoch 78
Validation prc-auc = 0.392923
Epoch 79
Loss = 1.0920e-01, PNorm = 79.6332, GNorm = 0.9129, lr_0 = 8.8447e-04
Validation prc-auc = 0.405872
Epoch 80
Validation prc-auc = 0.403650
Epoch 81
Validation prc-auc = 0.402467
Epoch 82
Validation prc-auc = 0.400287
Epoch 83
Validation prc-auc = 0.384999
Epoch 84
Loss = 7.7252e-02, PNorm = 80.0000, GNorm = 1.4777, lr_0 = 8.7691e-04
Validation prc-auc = 0.357567
Epoch 85
Validation prc-auc = 0.376871
Epoch 86
Validation prc-auc = 0.364154
Epoch 87
Validation prc-auc = 0.334998
Epoch 88
Validation prc-auc = 0.332595
Epoch 89
Loss = 1.2499e-01, PNorm = 80.3202, GNorm = 1.1151, lr_0 = 8.6941e-04
Validation prc-auc = 0.334321
Epoch 90
Validation prc-auc = 0.303358
Epoch 91
Validation prc-auc = 0.238661
Epoch 92
Validation prc-auc = 0.334377
Epoch 93
Validation prc-auc = 0.409113
Epoch 94
Loss = 5.0887e-02, PNorm = 80.5701, GNorm = 0.3144, lr_0 = 8.6198e-04
Validation prc-auc = 0.395376
Epoch 95
Validation prc-auc = 0.394081
Epoch 96
Validation prc-auc = 0.431061
Epoch 97
Validation prc-auc = 0.440802
Epoch 98
Validation prc-auc = 0.399952
Epoch 99
Loss = 6.9541e-03, PNorm = 80.8391, GNorm = 0.0527, lr_0 = 8.5461e-04
Validation prc-auc = 0.353217
Epoch 100
Validation prc-auc = 0.365869
Epoch 101
Validation prc-auc = 0.414498
Epoch 102
Validation prc-auc = 0.297032
Epoch 103
Validation prc-auc = 0.353834
Epoch 104
Loss = 1.0297e-01, PNorm = 81.1150, GNorm = 0.7676, lr_0 = 8.4730e-04
Validation prc-auc = 0.407735
Epoch 105
Validation prc-auc = 0.443703
Epoch 106
Validation prc-auc = 0.397582
Epoch 107
Validation prc-auc = 0.403729
Epoch 108
Validation prc-auc = 0.455315
Epoch 109
Loss = 8.4131e-03, PNorm = 81.3371, GNorm = 0.1758, lr_0 = 8.4006e-04
Validation prc-auc = 0.452657
Epoch 110
Validation prc-auc = 0.479678
Epoch 111
Validation prc-auc = 0.448395
Epoch 112
Validation prc-auc = 0.456966
Epoch 113
Validation prc-auc = 0.453840
Epoch 114
Loss = 9.2307e-03, PNorm = 81.5047, GNorm = 0.0386, lr_0 = 8.3288e-04
Validation prc-auc = 0.448302
Epoch 115
Validation prc-auc = 0.445971
Epoch 116
Validation prc-auc = 0.444017
Epoch 117
Validation prc-auc = 0.443793
Epoch 118
Validation prc-auc = 0.431126
Epoch 119
Loss = 5.7801e-03, PNorm = 81.6396, GNorm = 0.0849, lr_0 = 8.2576e-04
Validation prc-auc = 0.430433
Epoch 120
Validation prc-auc = 0.442448
Epoch 121
Validation prc-auc = 0.442376
Epoch 122
Validation prc-auc = 0.442272
Epoch 123
Validation prc-auc = 0.429349
Epoch 124
Loss = 1.7139e-02, PNorm = 81.7527, GNorm = 0.2289, lr_0 = 8.1870e-04
Validation prc-auc = 0.424325
Epoch 125
Validation prc-auc = 0.423894
Epoch 126
Validation prc-auc = 0.426298
Epoch 127
Validation prc-auc = 0.376443
Epoch 128
Validation prc-auc = 0.377087
Epoch 129
Loss = 1.1969e-02, PNorm = 81.8429, GNorm = 0.0915, lr_0 = 8.1170e-04
Validation prc-auc = 0.366199
Epoch 130
Validation prc-auc = 0.360646
Epoch 131
Validation prc-auc = 0.325544
Epoch 132
Validation prc-auc = 0.435225
Epoch 133
Validation prc-auc = 0.445312
Epoch 134
Loss = 3.0710e-02, PNorm = 81.9726, GNorm = 1.2985, lr_0 = 8.0476e-04
Validation prc-auc = 0.393607
Epoch 135
Validation prc-auc = 0.400328
Epoch 136
Validation prc-auc = 0.365722
Epoch 137
Validation prc-auc = 0.375207
Epoch 138
Validation prc-auc = 0.432007
Epoch 139
Loss = 1.3926e-02, PNorm = 82.1519, GNorm = 0.1901, lr_0 = 7.9788e-04
Validation prc-auc = 0.459411
Epoch 140
Validation prc-auc = 0.470095
Epoch 141
Validation prc-auc = 0.469853
Epoch 142
Validation prc-auc = 0.469239
Epoch 143
Validation prc-auc = 0.439189
Epoch 144
Loss = 1.8510e-02, PNorm = 82.2988, GNorm = 0.3238, lr_0 = 7.9106e-04
Validation prc-auc = 0.383324
Epoch 145
Validation prc-auc = 0.379013
Epoch 146
Validation prc-auc = 0.350593
Epoch 147
Validation prc-auc = 0.325442
Epoch 148
Validation prc-auc = 0.313913
Epoch 149
Loss = 3.4927e-02, PNorm = 82.4201, GNorm = 0.0349, lr_0 = 7.8430e-04
Validation prc-auc = 0.384400
Epoch 150
Validation prc-auc = 0.385388
Epoch 151
Validation prc-auc = 0.392818
Epoch 152
Validation prc-auc = 0.391699
Epoch 153
Validation prc-auc = 0.400129
Epoch 154
Loss = 2.4262e-03, PNorm = 82.5698, GNorm = 0.0670, lr_0 = 7.7759e-04
Validation prc-auc = 0.400763
Epoch 155
Validation prc-auc = 0.398033
Epoch 156
Validation prc-auc = 0.381738
Epoch 157
Validation prc-auc = 0.367867
Epoch 158
Validation prc-auc = 0.403697
Epoch 159
Loss = 1.5265e-02, PNorm = 82.7185, GNorm = 0.3371, lr_0 = 7.7095e-04
Validation prc-auc = 0.420813
Epoch 160
Validation prc-auc = 0.421065
Epoch 161
Validation prc-auc = 0.402766
Epoch 162
Validation prc-auc = 0.361004
Epoch 163
Validation prc-auc = 0.360297
Epoch 164
Loss = 3.7083e-03, PNorm = 82.8439, GNorm = 0.0098, lr_0 = 7.6436e-04
Validation prc-auc = 0.365241
Epoch 165
Validation prc-auc = 0.359787
Epoch 166
Validation prc-auc = 0.368511
Epoch 167
Validation prc-auc = 0.374373
Epoch 168
Validation prc-auc = 0.374017
Epoch 169
Loss = 1.4935e-03, PNorm = 82.9272, GNorm = 0.0428, lr_0 = 7.5782e-04
Validation prc-auc = 0.374029
Epoch 170
Validation prc-auc = 0.373906
Epoch 171
Validation prc-auc = 0.368307
Epoch 172
Validation prc-auc = 0.359908
Epoch 173
Validation prc-auc = 0.359833
Epoch 174
Loss = 9.8932e-04, PNorm = 82.9750, GNorm = 0.1255, lr_0 = 7.5134e-04
Validation prc-auc = 0.374279
Epoch 175
Validation prc-auc = 0.374739
Epoch 176
Validation prc-auc = 0.374964
Epoch 177
Validation prc-auc = 0.374982
Epoch 178
Validation prc-auc = 0.370710
Epoch 179
Loss = 4.4592e-04, PNorm = 83.0050, GNorm = 0.0109, lr_0 = 7.4492e-04
Validation prc-auc = 0.370710
Epoch 180
Validation prc-auc = 0.370853
Epoch 181
Validation prc-auc = 0.370549
Epoch 182
Validation prc-auc = 0.370637
Epoch 183
Validation prc-auc = 0.374982
Epoch 184
Loss = 2.5559e-04, PNorm = 83.0223, GNorm = 0.0149, lr_0 = 7.3855e-04
Validation prc-auc = 0.374843
Epoch 185
Validation prc-auc = 0.374934
Epoch 186
Validation prc-auc = 0.370510
Epoch 187
Validation prc-auc = 0.370718
Epoch 188
Validation prc-auc = 0.370714
Epoch 189
Loss = 1.9279e-04, PNorm = 83.0366, GNorm = 0.0041, lr_0 = 7.3224e-04
Validation prc-auc = 0.370790
Epoch 190
Validation prc-auc = 0.370790
Epoch 191
Validation prc-auc = 0.370937
Epoch 192
Validation prc-auc = 0.370715
Epoch 193
Validation prc-auc = 0.370555
Epoch 194
Loss = 1.6523e-04, PNorm = 83.0474, GNorm = 0.0040, lr_0 = 7.2598e-04
Validation prc-auc = 0.370490
Epoch 195
Validation prc-auc = 0.370339
Epoch 196
Validation prc-auc = 0.370192
Epoch 197
Validation prc-auc = 0.370192
Epoch 198
Validation prc-auc = 0.370119
Epoch 199
Loss = 1.3939e-04, PNorm = 83.0565, GNorm = 0.0044, lr_0 = 7.1977e-04
Validation prc-auc = 0.370199
Epoch 200
Validation prc-auc = 0.370199
Epoch 201
Validation prc-auc = 0.370199
Epoch 202
Validation prc-auc = 0.370346
Epoch 203
Validation prc-auc = 0.370346
Epoch 204
Loss = 1.0273e-04, PNorm = 83.0636, GNorm = 0.0019, lr_0 = 7.1362e-04
Validation prc-auc = 0.370103
Epoch 205
Validation prc-auc = 0.370251
Epoch 206
Validation prc-auc = 0.370398
Epoch 207
Validation prc-auc = 0.370251
Epoch 208
Validation prc-auc = 0.370166
Epoch 209
Loss = 4.0726e-04, PNorm = 83.0707, GNorm = 0.0027, lr_0 = 7.0752e-04
Validation prc-auc = 0.370239
Epoch 210
Validation prc-auc = 0.370239
Epoch 211
Validation prc-auc = 0.370239
Epoch 212
Validation prc-auc = 0.370239
Epoch 213
Validation prc-auc = 0.370079
Epoch 214
Loss = 2.0978e-04, PNorm = 83.0788, GNorm = 0.0027, lr_0 = 7.0147e-04
Validation prc-auc = 0.370164
Epoch 215
Validation prc-auc = 0.370164
Epoch 216
Validation prc-auc = 0.370022
Epoch 217
Validation prc-auc = 0.370022
Epoch 218
Validation prc-auc = 0.370103
Epoch 219
Loss = 9.7985e-05, PNorm = 83.0858, GNorm = 0.0024, lr_0 = 6.9548e-04
Validation prc-auc = 0.370103
Epoch 220
Validation prc-auc = 0.370103
Epoch 221
Validation prc-auc = 0.369806
Epoch 222
Validation prc-auc = 0.369664
Epoch 223
Validation prc-auc = 0.369664
Epoch 224
Loss = 6.3118e-05, PNorm = 83.0921, GNorm = 0.0018, lr_0 = 6.8953e-04
Validation prc-auc = 0.369664
Epoch 225
Validation prc-auc = 0.369737
Epoch 226
Validation prc-auc = 0.369977
Epoch 227
Validation prc-auc = 0.370312
Epoch 228
Validation prc-auc = 0.370167
Epoch 229
Loss = 2.2701e-04, PNorm = 83.0989, GNorm = 0.0133, lr_0 = 6.8364e-04
Validation prc-auc = 0.370119
Epoch 230
Validation prc-auc = 0.370291
Epoch 231
Validation prc-auc = 0.370436
Epoch 232
Validation prc-auc = 0.370345
Epoch 233
Validation prc-auc = 0.369852
Epoch 234
Loss = 8.3606e-05, PNorm = 83.1055, GNorm = 0.0015, lr_0 = 6.7779e-04
Validation prc-auc = 0.370010
Epoch 235
Validation prc-auc = 0.370010
Epoch 236
Validation prc-auc = 0.370010
Epoch 237
Validation prc-auc = 0.370188
Epoch 238
Validation prc-auc = 0.370188
Epoch 239
Loss = 5.7847e-05, PNorm = 83.1120, GNorm = 0.0010, lr_0 = 6.7200e-04
Validation prc-auc = 0.370188
Epoch 240
Validation prc-auc = 0.370188
Epoch 241
Validation prc-auc = 0.370273
Epoch 242
Validation prc-auc = 0.370544
Epoch 243
Validation prc-auc = 0.370544
Epoch 244
Loss = 8.6675e-05, PNorm = 83.1189, GNorm = 0.0024, lr_0 = 6.6625e-04
Validation prc-auc = 0.370634
Epoch 245
Validation prc-auc = 0.370634
Epoch 246
Validation prc-auc = 0.370544
Epoch 247
Validation prc-auc = 0.370634
Epoch 248
Validation prc-auc = 0.370727
Epoch 249
Loss = 5.7651e-05, PNorm = 83.1266, GNorm = 0.0012, lr_0 = 6.6056e-04
Validation prc-auc = 0.371080
Epoch 250
Validation prc-auc = 0.371030
Epoch 251
Validation prc-auc = 0.371174
Epoch 252
Validation prc-auc = 0.371037
Epoch 253
Validation prc-auc = 0.370815
Epoch 254
Loss = 5.4538e-05, PNorm = 83.1349, GNorm = 0.0012, lr_0 = 6.5491e-04
Validation prc-auc = 0.370914
Epoch 255
Validation prc-auc = 0.370914
Epoch 256
Validation prc-auc = 0.370788
Epoch 257
Validation prc-auc = 0.370983
Epoch 258
Validation prc-auc = 0.370609
Epoch 259
Loss = 6.6096e-05, PNorm = 83.1429, GNorm = 0.0027, lr_0 = 6.4931e-04
Validation prc-auc = 0.370491
Epoch 260
Validation prc-auc = 0.370618
Epoch 261
Validation prc-auc = 0.370618
Epoch 262
Validation prc-auc = 0.370618
Epoch 263
Validation prc-auc = 0.370817
Epoch 264
Loss = 2.4038e-05, PNorm = 83.1497, GNorm = 0.0009, lr_0 = 6.4376e-04
Validation prc-auc = 0.370716
Epoch 265
Validation prc-auc = 0.370807
Epoch 266
Validation prc-auc = 0.370807
Epoch 267
Validation prc-auc = 0.370984
Epoch 268
Validation prc-auc = 0.371103
Epoch 269
Loss = 2.6604e-05, PNorm = 83.1559, GNorm = 0.0009, lr_0 = 6.3826e-04
Validation prc-auc = 0.371184
Epoch 270
Validation prc-auc = 0.371393
Epoch 271
Validation prc-auc = 0.371393
Epoch 272
Validation prc-auc = 0.371185
Epoch 273
Validation prc-auc = 0.370988
Epoch 274
Loss = 1.9889e-05, PNorm = 83.1628, GNorm = 0.0010, lr_0 = 6.3280e-04
Validation prc-auc = 0.370786
Epoch 275
Validation prc-auc = 0.370595
Epoch 276
Validation prc-auc = 0.370417
Epoch 277
Validation prc-auc = 0.370387
Epoch 278
Validation prc-auc = 0.370481
Epoch 279
Loss = 2.2575e-05, PNorm = 83.1692, GNorm = 0.0010, lr_0 = 6.2739e-04
Validation prc-auc = 0.370582
Epoch 280
Validation prc-auc = 0.370481
Epoch 281
Validation prc-auc = 0.370143
Epoch 282
Validation prc-auc = 0.370619
Epoch 283
Validation prc-auc = 0.370715
Epoch 284
Loss = 3.3003e-05, PNorm = 83.1732, GNorm = 0.0007, lr_0 = 6.2203e-04
Validation prc-auc = 0.370814
Epoch 285
Validation prc-auc = 0.370808
Epoch 286
Validation prc-auc = 0.371004
Epoch 287
Validation prc-auc = 0.370802
Epoch 288
Validation prc-auc = 0.378243
Epoch 289
Loss = 1.9376e-05, PNorm = 83.1781, GNorm = 0.0007, lr_0 = 6.1671e-04
Validation prc-auc = 0.378454
Epoch 290
Validation prc-auc = 0.378373
Epoch 291
Validation prc-auc = 0.378373
Epoch 292
Validation prc-auc = 0.378575
Epoch 293
Validation prc-auc = 0.378676
Epoch 294
Loss = 1.5605e-05, PNorm = 83.1833, GNorm = 0.0007, lr_0 = 6.1144e-04
Validation prc-auc = 0.378882
Epoch 295
Validation prc-auc = 0.378382
Epoch 296
Validation prc-auc = 0.378388
Epoch 297
Validation prc-auc = 0.378352
Epoch 298
Validation prc-auc = 0.378263
Epoch 299
Loss = 1.0794e-05, PNorm = 83.1887, GNorm = 0.0004, lr_0 = 6.0621e-04
Validation prc-auc = 0.378198
Model 0 best validation prc-auc = 0.555871 on epoch 19
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.524572
Ensemble test prc-auc = 0.524572
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.085601
Epoch 1
Validation prc-auc = 0.093835
Epoch 2
Validation prc-auc = 0.177745
Epoch 3
Validation prc-auc = 0.276865
Epoch 4
Loss = 6.5966e-01, PNorm = 73.7894, GNorm = 0.3160, lr_0 = 6.5000e-04
Validation prc-auc = 0.382813
Epoch 5
Validation prc-auc = 0.275798
Epoch 6
Validation prc-auc = 0.410922
Epoch 7
Validation prc-auc = 0.425544
Epoch 8
Validation prc-auc = 0.231979
Epoch 9
Loss = 5.1281e-01, PNorm = 74.0920, GNorm = 0.4651, lr_0 = 9.9743e-04
Validation prc-auc = 0.441224
Epoch 10
Validation prc-auc = 0.455420
Epoch 11
Validation prc-auc = 0.511488
Epoch 12
Validation prc-auc = 0.442009
Epoch 13
Validation prc-auc = 0.437349
Epoch 14
Loss = 4.9964e-01, PNorm = 74.5110, GNorm = 0.5597, lr_0 = 9.8890e-04
Validation prc-auc = 0.497582
Epoch 15
Validation prc-auc = 0.512286
Epoch 16
Validation prc-auc = 0.518286
Epoch 17
Validation prc-auc = 0.531393
Epoch 18
Validation prc-auc = 0.529731
Epoch 19
Loss = 3.9904e-01, PNorm = 74.9766, GNorm = 0.4384, lr_0 = 9.8045e-04
Validation prc-auc = 0.514849
Epoch 20
Validation prc-auc = 0.533909
Epoch 21
Validation prc-auc = 0.505984
Epoch 22
Validation prc-auc = 0.523831
Epoch 23
Validation prc-auc = 0.516421
Epoch 24
Loss = 2.9523e-01, PNorm = 75.4183, GNorm = 0.8190, lr_0 = 9.7207e-04
Validation prc-auc = 0.511869
Epoch 25
Validation prc-auc = 0.510002
Epoch 26
Validation prc-auc = 0.494470
Epoch 27
Validation prc-auc = 0.508705
Epoch 28
Validation prc-auc = 0.465986
Epoch 29
Loss = 3.6701e-01, PNorm = 75.9051, GNorm = 8.9986, lr_0 = 9.6376e-04
Validation prc-auc = 0.477923
Epoch 30
Validation prc-auc = 0.435842
Epoch 31
Validation prc-auc = 0.478086
Epoch 32
Validation prc-auc = 0.528570
Epoch 33
Validation prc-auc = 0.526661
Epoch 34
Loss = 3.2310e-01, PNorm = 76.3589, GNorm = 1.0227, lr_0 = 9.5552e-04
Validation prc-auc = 0.512560
Epoch 35
Validation prc-auc = 0.468235
Epoch 36
Validation prc-auc = 0.447555
Epoch 37
Validation prc-auc = 0.439539
Epoch 38
Validation prc-auc = 0.462609
Epoch 39
Loss = 2.3842e-01, PNorm = 76.8636, GNorm = 1.6938, lr_0 = 9.4735e-04
Validation prc-auc = 0.434989
Epoch 40
Validation prc-auc = 0.398908
Epoch 41
Validation prc-auc = 0.443040
Epoch 42
Validation prc-auc = 0.462472
Epoch 43
Validation prc-auc = 0.461926
Epoch 44
Loss = 9.6826e-02, PNorm = 77.3225, GNorm = 0.5855, lr_0 = 9.3925e-04
Validation prc-auc = 0.393251
Epoch 45
Validation prc-auc = 0.436626
Epoch 46
Validation prc-auc = 0.440829
Epoch 47
Validation prc-auc = 0.382631
Epoch 48
Validation prc-auc = 0.400083
Epoch 49
Loss = 1.9162e-01, PNorm = 77.6938, GNorm = 1.9453, lr_0 = 9.3122e-04
Validation prc-auc = 0.410215
Epoch 50
Validation prc-auc = 0.467383
Epoch 51
Validation prc-auc = 0.471624
Epoch 52
Validation prc-auc = 0.469457
Epoch 53
Validation prc-auc = 0.441979
Epoch 54
Loss = 9.0263e-02, PNorm = 78.0276, GNorm = 0.9809, lr_0 = 9.2326e-04
Validation prc-auc = 0.391282
Epoch 55
Validation prc-auc = 0.446776
Epoch 56
Validation prc-auc = 0.395025
Epoch 57
Validation prc-auc = 0.383808
Epoch 58
Validation prc-auc = 0.356605
Epoch 59
Loss = 1.6868e-01, PNorm = 78.3375, GNorm = 1.3271, lr_0 = 9.1537e-04
Validation prc-auc = 0.451179
Epoch 60
Validation prc-auc = 0.408169
Epoch 61
Validation prc-auc = 0.423897
Epoch 62
Validation prc-auc = 0.462432
Epoch 63
Validation prc-auc = 0.471704
Epoch 64
Loss = 7.8277e-02, PNorm = 78.5955, GNorm = 0.3471, lr_0 = 9.0754e-04
Validation prc-auc = 0.376618
Epoch 65
Validation prc-auc = 0.424759
Epoch 66
Validation prc-auc = 0.430735
Epoch 67
Validation prc-auc = 0.371362
Epoch 68
Validation prc-auc = 0.410561
Epoch 69
Loss = 3.1616e-02, PNorm = 78.8399, GNorm = 0.4895, lr_0 = 8.9978e-04
Validation prc-auc = 0.427044
Epoch 70
Validation prc-auc = 0.447076
Epoch 71
Validation prc-auc = 0.472168
Epoch 72
Validation prc-auc = 0.430562
Epoch 73
Validation prc-auc = 0.465650
Epoch 74
Loss = 1.2452e-01, PNorm = 79.1040, GNorm = 0.3072, lr_0 = 8.9209e-04
Validation prc-auc = 0.473467
Epoch 75
Validation prc-auc = 0.390190
Epoch 76
Validation prc-auc = 0.370291
Epoch 77
Validation prc-auc = 0.310518
Epoch 78
Validation prc-auc = 0.311935
Epoch 79
Loss = 7.2552e-02, PNorm = 79.3636, GNorm = 1.0864, lr_0 = 8.8447e-04
Validation prc-auc = 0.296286
Epoch 80
Validation prc-auc = 0.289056
Epoch 81
Validation prc-auc = 0.307765
Epoch 82
Validation prc-auc = 0.341705
Epoch 83
Validation prc-auc = 0.358604
Epoch 84
Loss = 4.2426e-02, PNorm = 79.5767, GNorm = 0.8494, lr_0 = 8.7691e-04
Validation prc-auc = 0.365188
Epoch 85
Validation prc-auc = 0.381761
Epoch 86
Validation prc-auc = 0.387776
Epoch 87
Validation prc-auc = 0.388874
Epoch 88
Validation prc-auc = 0.388502
Epoch 89
Loss = 1.0866e-02, PNorm = 79.7670, GNorm = 0.3965, lr_0 = 8.6941e-04
Validation prc-auc = 0.388206
Epoch 90
Validation prc-auc = 0.372741
Epoch 91
Validation prc-auc = 0.340448
Epoch 92
Validation prc-auc = 0.338856
Epoch 93
Validation prc-auc = 0.339261
Epoch 94
Loss = 2.0374e-02, PNorm = 79.9114, GNorm = 0.2739, lr_0 = 8.6198e-04
Validation prc-auc = 0.337249
Epoch 95
Validation prc-auc = 0.326231
Epoch 96
Validation prc-auc = 0.304952
Epoch 97
Validation prc-auc = 0.339226
Epoch 98
Validation prc-auc = 0.339013
Epoch 99
Loss = 3.0827e-02, PNorm = 80.0340, GNorm = 0.2100, lr_0 = 8.5461e-04
Validation prc-auc = 0.360829
Epoch 100
Validation prc-auc = 0.360172
Epoch 101
Validation prc-auc = 0.362378
Epoch 102
Validation prc-auc = 0.359254
Epoch 103
Validation prc-auc = 0.331972
Epoch 104
Loss = 9.3571e-03, PNorm = 80.1975, GNorm = 0.2071, lr_0 = 8.4730e-04
Validation prc-auc = 0.345258
Epoch 105
Validation prc-auc = 0.373355
Epoch 106
Validation prc-auc = 0.375777
Epoch 107
Validation prc-auc = 0.378309
Epoch 108
Validation prc-auc = 0.377434
Epoch 109
Loss = 1.3914e-02, PNorm = 80.3544, GNorm = 0.5483, lr_0 = 8.4006e-04
Validation prc-auc = 0.375389
Epoch 110
Validation prc-auc = 0.373776
Epoch 111
Validation prc-auc = 0.374546
Epoch 112
Validation prc-auc = 0.377162
Epoch 113
Validation prc-auc = 0.373327
Epoch 114
Loss = 3.7260e-02, PNorm = 80.5144, GNorm = 0.4139, lr_0 = 8.3288e-04
Validation prc-auc = 0.368294
Epoch 115
Validation prc-auc = 0.366453
Epoch 116
Validation prc-auc = 0.364347
Epoch 117
Validation prc-auc = 0.363887
Epoch 118
Validation prc-auc = 0.363720
Epoch 119
Loss = 2.4904e-02, PNorm = 80.6574, GNorm = 0.1717, lr_0 = 8.2576e-04
Validation prc-auc = 0.358540
Epoch 120
Validation prc-auc = 0.363082
Epoch 121
Validation prc-auc = 0.342225
Epoch 122
Validation prc-auc = 0.341880
Epoch 123
Validation prc-auc = 0.342099
Epoch 124
Loss = 3.2496e-03, PNorm = 80.7752, GNorm = 0.0495, lr_0 = 8.1870e-04
Validation prc-auc = 0.361925
Epoch 125
Validation prc-auc = 0.357003
Epoch 126
Validation prc-auc = 0.357375
Epoch 127
Validation prc-auc = 0.346031
Epoch 128
Validation prc-auc = 0.346543
Epoch 129
Loss = 1.7770e-03, PNorm = 80.8605, GNorm = 0.0501, lr_0 = 8.1170e-04
Validation prc-auc = 0.346649
Epoch 130
Validation prc-auc = 0.347109
Epoch 131
Validation prc-auc = 0.347801
Epoch 132
Validation prc-auc = 0.338654
Epoch 133
Validation prc-auc = 0.345581
Epoch 134
Loss = 1.0095e-03, PNorm = 80.9227, GNorm = 0.0312, lr_0 = 8.0476e-04
Validation prc-auc = 0.345619
Epoch 135
Validation prc-auc = 0.355642
Epoch 136
Validation prc-auc = 0.355984
Epoch 137
Validation prc-auc = 0.356551
Epoch 138
Validation prc-auc = 0.362434
Epoch 139
Loss = 2.9670e-04, PNorm = 80.9588, GNorm = 0.0085, lr_0 = 7.9788e-04
Validation prc-auc = 0.353188
Epoch 140
Validation prc-auc = 0.353229
Epoch 141
Validation prc-auc = 0.358752
Epoch 142
Validation prc-auc = 0.358472
Epoch 143
Validation prc-auc = 0.353358
Epoch 144
Loss = 2.6983e-04, PNorm = 80.9806, GNorm = 0.0051, lr_0 = 7.9106e-04
Validation prc-auc = 0.353330
Epoch 145
Validation prc-auc = 0.363343
Epoch 146
Validation prc-auc = 0.363890
Epoch 147
Validation prc-auc = 0.364224
Epoch 148
Validation prc-auc = 0.364051
Epoch 149
Loss = 4.2816e-04, PNorm = 80.9977, GNorm = 0.0062, lr_0 = 7.8430e-04
Validation prc-auc = 0.364218
Epoch 150
Validation prc-auc = 0.354292
Epoch 151
Validation prc-auc = 0.354251
Epoch 152
Validation prc-auc = 0.364042
Epoch 153
Validation prc-auc = 0.363884
Epoch 154
Loss = 3.1877e-04, PNorm = 81.0126, GNorm = 0.0115, lr_0 = 7.7759e-04
Validation prc-auc = 0.343721
Epoch 155
Validation prc-auc = 0.332707
Epoch 156
Validation prc-auc = 0.332707
Epoch 157
Validation prc-auc = 0.332447
Epoch 158
Validation prc-auc = 0.332373
Epoch 159
Loss = 1.2122e-04, PNorm = 81.0242, GNorm = 0.0057, lr_0 = 7.7095e-04
Validation prc-auc = 0.332536
Epoch 160
Validation prc-auc = 0.332144
Epoch 161
Validation prc-auc = 0.332009
Epoch 162
Validation prc-auc = 0.332009
Epoch 163
Validation prc-auc = 0.331943
Epoch 164
Loss = 2.0259e-04, PNorm = 81.0331, GNorm = 0.0032, lr_0 = 7.6436e-04
Validation prc-auc = 0.332011
Epoch 165
Validation prc-auc = 0.332080
Epoch 166
Validation prc-auc = 0.332329
Epoch 167
Validation prc-auc = 0.333162
Epoch 168
Validation prc-auc = 0.333343
Epoch 169
Loss = 2.1867e-04, PNorm = 81.0423, GNorm = 0.0069, lr_0 = 7.5782e-04
Validation prc-auc = 0.355006
Epoch 170
Validation prc-auc = 0.355020
Epoch 171
Validation prc-auc = 0.364310
Epoch 172
Validation prc-auc = 0.364310
Epoch 173
Validation prc-auc = 0.354935
Epoch 174
Loss = 1.2049e-04, PNorm = 81.0502, GNorm = 0.0038, lr_0 = 7.5134e-04
Validation prc-auc = 0.354935
Epoch 175
Validation prc-auc = 0.355019
Epoch 176
Validation prc-auc = 0.355019
Epoch 177
Validation prc-auc = 0.355019
Epoch 178
Validation prc-auc = 0.355019
Epoch 179
Loss = 1.5272e-04, PNorm = 81.0564, GNorm = 0.0103, lr_0 = 7.4492e-04
Validation prc-auc = 0.355280
Epoch 180
Validation prc-auc = 0.355211
Epoch 181
Validation prc-auc = 0.355124
Epoch 182
Validation prc-auc = 0.355193
Epoch 183
Validation prc-auc = 0.355193
Epoch 184
Loss = 1.1538e-04, PNorm = 81.0622, GNorm = 0.0032, lr_0 = 7.3855e-04
Validation prc-auc = 0.355193
Epoch 185
Validation prc-auc = 0.355280
Epoch 186
Validation prc-auc = 0.350936
Epoch 187
Validation prc-auc = 0.350936
Epoch 188
Validation prc-auc = 0.350936
Epoch 189
Loss = 1.0503e-04, PNorm = 81.0680, GNorm = 0.0031, lr_0 = 7.3224e-04
Validation prc-auc = 0.351006
Epoch 190
Validation prc-auc = 0.351006
Epoch 191
Validation prc-auc = 0.350919
Epoch 192
Validation prc-auc = 0.340403
Epoch 193
Validation prc-auc = 0.340403
Epoch 194
Loss = 1.1579e-04, PNorm = 81.0731, GNorm = 0.0024, lr_0 = 7.2598e-04
Validation prc-auc = 0.340219
Epoch 195
Validation prc-auc = 0.340219
Epoch 196
Validation prc-auc = 0.340219
Epoch 197
Validation prc-auc = 0.340219
Epoch 198
Validation prc-auc = 0.340219
Epoch 199
Loss = 6.0568e-05, PNorm = 81.0780, GNorm = 0.0015, lr_0 = 7.1977e-04
Validation prc-auc = 0.340150
Epoch 200
Validation prc-auc = 0.340082
Epoch 201
Validation prc-auc = 0.340157
Epoch 202
Validation prc-auc = 0.340157
Epoch 203
Validation prc-auc = 0.340157
Epoch 204
Loss = 5.4629e-05, PNorm = 81.0823, GNorm = 0.0019, lr_0 = 7.1362e-04
Validation prc-auc = 0.340089
Epoch 205
Validation prc-auc = 0.340175
Epoch 206
Validation prc-auc = 0.340175
Epoch 207
Validation prc-auc = 0.340175
Epoch 208
Validation prc-auc = 0.340175
Epoch 209
Loss = 1.0308e-04, PNorm = 81.0866, GNorm = 0.0025, lr_0 = 7.0752e-04
Validation prc-auc = 0.340176
Epoch 210
Validation prc-auc = 0.340171
Epoch 211
Validation prc-auc = 0.336774
Epoch 212
Validation prc-auc = 0.336841
Epoch 213
Validation prc-auc = 0.336841
Epoch 214
Loss = 1.2458e-04, PNorm = 81.0909, GNorm = 0.0062, lr_0 = 7.0147e-04
Validation prc-auc = 0.336767
Epoch 215
Validation prc-auc = 0.336697
Epoch 216
Validation prc-auc = 0.336629
Epoch 217
Validation prc-auc = 0.336562
Epoch 218
Validation prc-auc = 0.336562
Epoch 219
Loss = 9.1989e-05, PNorm = 81.0951, GNorm = 0.0069, lr_0 = 6.9548e-04
Validation prc-auc = 0.336711
Epoch 220
Validation prc-auc = 0.336849
Epoch 221
Validation prc-auc = 0.336849
Epoch 222
Validation prc-auc = 0.336925
Epoch 223
Validation prc-auc = 0.336925
Epoch 224
Loss = 5.9770e-05, PNorm = 81.0991, GNorm = 0.0035, lr_0 = 6.8953e-04
Validation prc-auc = 0.336737
Epoch 225
Validation prc-auc = 0.347376
Epoch 226
Validation prc-auc = 0.347576
Epoch 227
Validation prc-auc = 0.347698
Epoch 228
Validation prc-auc = 0.347698
Epoch 229
Loss = 4.7548e-05, PNorm = 81.1033, GNorm = 0.0017, lr_0 = 6.8364e-04
Validation prc-auc = 0.347442
Epoch 230
Validation prc-auc = 0.347442
Epoch 231
Validation prc-auc = 0.347442
Epoch 232
Validation prc-auc = 0.347442
Epoch 233
Validation prc-auc = 0.347442
Epoch 234
Loss = 5.6263e-05, PNorm = 81.1074, GNorm = 0.0034, lr_0 = 6.7779e-04
Validation prc-auc = 0.347442
Epoch 235
Validation prc-auc = 0.347838
Epoch 236
Validation prc-auc = 0.347838
Epoch 237
Validation prc-auc = 0.347838
Epoch 238
Validation prc-auc = 0.347838
Epoch 239
Loss = 4.2126e-05, PNorm = 81.1113, GNorm = 0.0015, lr_0 = 6.7200e-04
Validation prc-auc = 0.347838
Epoch 240
Validation prc-auc = 0.347838
Epoch 241
Validation prc-auc = 0.347838
Epoch 242
Validation prc-auc = 0.347740
Epoch 243
Validation prc-auc = 0.347740
Epoch 244
Loss = 5.4760e-05, PNorm = 81.1155, GNorm = 0.0015, lr_0 = 6.6625e-04
Validation prc-auc = 0.337184
Epoch 245
Validation prc-auc = 0.337184
Epoch 246
Validation prc-auc = 0.337184
Epoch 247
Validation prc-auc = 0.337184
Epoch 248
Validation prc-auc = 0.337184
Epoch 249
Loss = 8.0535e-05, PNorm = 81.1193, GNorm = 0.0012, lr_0 = 6.6056e-04
Validation prc-auc = 0.337184
Epoch 250
Validation prc-auc = 0.337184
Epoch 251
Validation prc-auc = 0.337184
Epoch 252
Validation prc-auc = 0.337184
Epoch 253
Validation prc-auc = 0.337184
Epoch 254
Loss = 3.9555e-05, PNorm = 81.1227, GNorm = 0.0011, lr_0 = 6.5491e-04
Validation prc-auc = 0.337401
Epoch 255
Validation prc-auc = 0.337401
Epoch 256
Validation prc-auc = 0.337401
Epoch 257
Validation prc-auc = 0.337401
Epoch 258
Validation prc-auc = 0.337401
Epoch 259
Loss = 3.5761e-05, PNorm = 81.1262, GNorm = 0.0011, lr_0 = 6.4931e-04
Validation prc-auc = 0.337494
Epoch 260
Validation prc-auc = 0.337494
Epoch 261
Validation prc-auc = 0.337494
Epoch 262
Validation prc-auc = 0.337494
Epoch 263
Validation prc-auc = 0.337255
Epoch 264
Loss = 4.9128e-05, PNorm = 81.1301, GNorm = 0.0011, lr_0 = 6.4376e-04
Validation prc-auc = 0.337255
Epoch 265
Validation prc-auc = 0.326051
Epoch 266
Validation prc-auc = 0.326051
Epoch 267
Validation prc-auc = 0.326080
Epoch 268
Validation prc-auc = 0.325898
Epoch 269
Loss = 2.4182e-05, PNorm = 81.1345, GNorm = 0.0007, lr_0 = 6.3826e-04
Validation prc-auc = 0.325831
Epoch 270
Validation prc-auc = 0.359164
Epoch 271
Validation prc-auc = 0.359231
Epoch 272
Validation prc-auc = 0.375898
Epoch 273
Validation prc-auc = 0.375898
Epoch 274
Loss = 2.2075e-05, PNorm = 81.1378, GNorm = 0.0010, lr_0 = 6.3280e-04
Validation prc-auc = 0.359231
Epoch 275
Validation prc-auc = 0.375898
Epoch 276
Validation prc-auc = 0.375898
Epoch 277
Validation prc-auc = 0.375898
Epoch 278
Validation prc-auc = 0.375898
Epoch 279
Loss = 3.4236e-05, PNorm = 81.1415, GNorm = 0.0013, lr_0 = 6.2739e-04
Validation prc-auc = 0.375898
Epoch 280
Validation prc-auc = 0.375898
Epoch 281
Validation prc-auc = 0.375898
Epoch 282
Validation prc-auc = 0.375898
Epoch 283
Validation prc-auc = 0.375729
Epoch 284
Loss = 4.5500e-05, PNorm = 81.1455, GNorm = 0.0019, lr_0 = 6.2203e-04
Validation prc-auc = 0.375898
Epoch 285
Validation prc-auc = 0.375898
Epoch 286
Validation prc-auc = 0.375898
Epoch 287
Validation prc-auc = 0.387365
Epoch 288
Validation prc-auc = 0.387553
Epoch 289
Loss = 3.4542e-05, PNorm = 81.1490, GNorm = 0.0016, lr_0 = 6.1671e-04
Validation prc-auc = 0.387553
Epoch 290
Validation prc-auc = 0.387553
Epoch 291
Validation prc-auc = 0.387553
Epoch 292
Validation prc-auc = 0.398109
Epoch 293
Validation prc-auc = 0.381439
Epoch 294
Loss = 2.0075e-05, PNorm = 81.1523, GNorm = 0.0006, lr_0 = 6.1144e-04
Validation prc-auc = 0.381439
Epoch 295
Validation prc-auc = 0.398106
Epoch 296
Validation prc-auc = 0.381439
Epoch 297
Validation prc-auc = 0.381504
Epoch 298
Validation prc-auc = 0.381504
Epoch 299
Loss = 4.2128e-05, PNorm = 81.1558, GNorm = 0.0025, lr_0 = 6.0621e-04
Validation prc-auc = 0.381504
Model 0 best validation prc-auc = 0.533909 on epoch 20
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.604060
Ensemble test prc-auc = 0.604060
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.102458
Epoch 1
Validation prc-auc = 0.104767
Epoch 2
Validation prc-auc = 0.177468
Epoch 3
Validation prc-auc = 0.280726
Epoch 4
Loss = 6.6493e-01, PNorm = 73.7896, GNorm = 0.4883, lr_0 = 6.5000e-04
Validation prc-auc = 0.363312
Epoch 5
Validation prc-auc = 0.396299
Epoch 6
Validation prc-auc = 0.312519
Epoch 7
Validation prc-auc = 0.189213
Epoch 8
Validation prc-auc = 0.470929
Epoch 9
Loss = 6.0577e-01, PNorm = 74.0763, GNorm = 0.4946, lr_0 = 9.9743e-04
Validation prc-auc = 0.428980
Epoch 10
Validation prc-auc = 0.253652
Epoch 11
Validation prc-auc = 0.226554
Epoch 12
Validation prc-auc = 0.445238
Epoch 13
Validation prc-auc = 0.448454
Epoch 14
Loss = 5.3884e-01, PNorm = 74.4759, GNorm = 0.4432, lr_0 = 9.8890e-04
Validation prc-auc = 0.489844
Epoch 15
Validation prc-auc = 0.492541
Epoch 16
Validation prc-auc = 0.489768
Epoch 17
Validation prc-auc = 0.484803
Epoch 18
Validation prc-auc = 0.520296
Epoch 19
Loss = 4.5349e-01, PNorm = 74.8768, GNorm = 0.5118, lr_0 = 9.8045e-04
Validation prc-auc = 0.484191
Epoch 20
Validation prc-auc = 0.454104
Epoch 21
Validation prc-auc = 0.438837
Epoch 22
Validation prc-auc = 0.497983
Epoch 23
Validation prc-auc = 0.494185
Epoch 24
Loss = 4.4399e-01, PNorm = 75.2538, GNorm = 0.7687, lr_0 = 9.7207e-04
Validation prc-auc = 0.562308
Epoch 25
Validation prc-auc = 0.487537
Epoch 26
Validation prc-auc = 0.436507
Epoch 27
Validation prc-auc = 0.445410
Epoch 28
Validation prc-auc = 0.498460
Epoch 29
Loss = 3.8506e-01, PNorm = 75.6162, GNorm = 1.1861, lr_0 = 9.6376e-04
Validation prc-auc = 0.533918
Epoch 30
Validation prc-auc = 0.548779
Epoch 31
Validation prc-auc = 0.539075
Epoch 32
Validation prc-auc = 0.481977
Epoch 33
Validation prc-auc = 0.485117
Epoch 34
Loss = 2.5768e-01, PNorm = 76.0383, GNorm = 0.7215, lr_0 = 9.5552e-04
Validation prc-auc = 0.522207
Epoch 35
Validation prc-auc = 0.525941
Epoch 36
Validation prc-auc = 0.503064
Epoch 37
Validation prc-auc = 0.482781
Epoch 38
Validation prc-auc = 0.506810
Epoch 39
Loss = 3.2053e-01, PNorm = 76.4773, GNorm = 1.8123, lr_0 = 9.4735e-04
Validation prc-auc = 0.502181
Epoch 40
Validation prc-auc = 0.453521
Epoch 41
Validation prc-auc = 0.453423
Epoch 42
Validation prc-auc = 0.455153
Epoch 43
Validation prc-auc = 0.439151
Epoch 44
Loss = 2.3850e-01, PNorm = 76.9830, GNorm = 0.7471, lr_0 = 9.3925e-04
Validation prc-auc = 0.446075
Epoch 45
Validation prc-auc = 0.436664
Epoch 46
Validation prc-auc = 0.442978
Epoch 47
Validation prc-auc = 0.445569
Epoch 48
Validation prc-auc = 0.447452
Epoch 49
Loss = 7.1271e-02, PNorm = 77.4595, GNorm = 0.5607, lr_0 = 9.3122e-04
Validation prc-auc = 0.454193
Epoch 50
Validation prc-auc = 0.447819
Epoch 51
Validation prc-auc = 0.396313
Epoch 52
Validation prc-auc = 0.395360
Epoch 53
Validation prc-auc = 0.392874
Epoch 54
Loss = 7.1572e-02, PNorm = 77.8942, GNorm = 0.5185, lr_0 = 9.2326e-04
Validation prc-auc = 0.387519
Epoch 55
Validation prc-auc = 0.435503
Epoch 56
Validation prc-auc = 0.451034
Epoch 57
Validation prc-auc = 0.426822
Epoch 58
Validation prc-auc = 0.420795
Epoch 59
Loss = 6.8821e-02, PNorm = 78.2754, GNorm = 0.5471, lr_0 = 9.1537e-04
Validation prc-auc = 0.428288
Epoch 60
Validation prc-auc = 0.430040
Epoch 61
Validation prc-auc = 0.430975
Epoch 62
Validation prc-auc = 0.394345
Epoch 63
Validation prc-auc = 0.395975
Epoch 64
Loss = 3.3029e-02, PNorm = 78.5842, GNorm = 0.7978, lr_0 = 9.0754e-04
Validation prc-auc = 0.398000
Epoch 65
Validation prc-auc = 0.476589
Epoch 66
Validation prc-auc = 0.476127
Epoch 67
Validation prc-auc = 0.444440
Epoch 68
Validation prc-auc = 0.387230
Epoch 69
Loss = 1.6039e-02, PNorm = 78.8741, GNorm = 0.1537, lr_0 = 8.9978e-04
Validation prc-auc = 0.388924
Epoch 70
Validation prc-auc = 0.381289
Epoch 71
Validation prc-auc = 0.397523
Epoch 72
Validation prc-auc = 0.445933
Epoch 73
Validation prc-auc = 0.428263
Epoch 74
Loss = 4.9295e-02, PNorm = 79.1314, GNorm = 1.1252, lr_0 = 8.9209e-04
Validation prc-auc = 0.406767
Epoch 75
Validation prc-auc = 0.415264
Epoch 76
Validation prc-auc = 0.448180
Epoch 77
Validation prc-auc = 0.421675
Epoch 78
Validation prc-auc = 0.405360
Epoch 79
Loss = 3.2880e-02, PNorm = 79.3453, GNorm = 0.3458, lr_0 = 8.8447e-04
Validation prc-auc = 0.399997
Epoch 80
Validation prc-auc = 0.382165
Epoch 81
Validation prc-auc = 0.427198
Epoch 82
Validation prc-auc = 0.395878
Epoch 83
Validation prc-auc = 0.372664
Epoch 84
Loss = 4.3324e-02, PNorm = 79.5817, GNorm = 0.6487, lr_0 = 8.7691e-04
Validation prc-auc = 0.350747
Epoch 85
Validation prc-auc = 0.345369
Epoch 86
Validation prc-auc = 0.373403
Epoch 87
Validation prc-auc = 0.427159
Epoch 88
Validation prc-auc = 0.448377
Epoch 89
Loss = 1.1608e-01, PNorm = 79.8420, GNorm = 1.5188, lr_0 = 8.6941e-04
Validation prc-auc = 0.458427
Epoch 90
Validation prc-auc = 0.426734
Epoch 91
Validation prc-auc = 0.379006
Epoch 92
Validation prc-auc = 0.388060
Epoch 93
Validation prc-auc = 0.384474
Epoch 94
Loss = 4.7443e-02, PNorm = 80.0572, GNorm = 0.6736, lr_0 = 8.6198e-04
Validation prc-auc = 0.388094
Epoch 95
Validation prc-auc = 0.421773
Epoch 96
Validation prc-auc = 0.360729
Epoch 97
Validation prc-auc = 0.294275
Epoch 98
Validation prc-auc = 0.301175
Epoch 99
Loss = 3.7677e-02, PNorm = 80.2695, GNorm = 0.7533, lr_0 = 8.5461e-04
Validation prc-auc = 0.404493
Epoch 100
Validation prc-auc = 0.403608
Epoch 101
Validation prc-auc = 0.440906
Epoch 102
Validation prc-auc = 0.441951
Epoch 103
Validation prc-auc = 0.451007
Epoch 104
Loss = 4.7283e-02, PNorm = 80.4492, GNorm = 1.3811, lr_0 = 8.4730e-04
Validation prc-auc = 0.462665
Epoch 105
Validation prc-auc = 0.391599
Epoch 106
Validation prc-auc = 0.393732
Epoch 107
Validation prc-auc = 0.306396
Epoch 108
Validation prc-auc = 0.281995
Epoch 109
Loss = 2.2177e-02, PNorm = 80.6342, GNorm = 1.0962, lr_0 = 8.4006e-04
Validation prc-auc = 0.271691
Epoch 110
Validation prc-auc = 0.353860
Epoch 111
Validation prc-auc = 0.379885
Epoch 112
Validation prc-auc = 0.396262
Epoch 113
Validation prc-auc = 0.400909
Epoch 114
Loss = 2.9537e-02, PNorm = 80.8288, GNorm = 0.2648, lr_0 = 8.3288e-04
Validation prc-auc = 0.393903
Epoch 115
Validation prc-auc = 0.392590
Epoch 116
Validation prc-auc = 0.390757
Epoch 117
Validation prc-auc = 0.394277
Epoch 118
Validation prc-auc = 0.399737
Epoch 119
Loss = 5.9655e-03, PNorm = 81.0260, GNorm = 0.2274, lr_0 = 8.2576e-04
Validation prc-auc = 0.403687
Epoch 120
Validation prc-auc = 0.395107
Epoch 121
Validation prc-auc = 0.449409
Epoch 122
Validation prc-auc = 0.442456
Epoch 123
Validation prc-auc = 0.387718
Epoch 124
Loss = 1.7564e-02, PNorm = 81.2062, GNorm = 0.0541, lr_0 = 8.1870e-04
Validation prc-auc = 0.396391
Epoch 125
Validation prc-auc = 0.392852
Epoch 126
Validation prc-auc = 0.383690
Epoch 127
Validation prc-auc = 0.383393
Epoch 128
Validation prc-auc = 0.386013
Epoch 129
Loss = 2.7075e-03, PNorm = 81.3546, GNorm = 0.2306, lr_0 = 8.1170e-04
Validation prc-auc = 0.384745
Epoch 130
Validation prc-auc = 0.380649
Epoch 131
Validation prc-auc = 0.380251
Epoch 132
Validation prc-auc = 0.379515
Epoch 133
Validation prc-auc = 0.371653
Epoch 134
Loss = 2.1276e-03, PNorm = 81.4612, GNorm = 0.0585, lr_0 = 8.0476e-04
Validation prc-auc = 0.371640
Epoch 135
Validation prc-auc = 0.370673
Epoch 136
Validation prc-auc = 0.375456
Epoch 137
Validation prc-auc = 0.383964
Epoch 138
Validation prc-auc = 0.363887
Epoch 139
Loss = 1.7389e-03, PNorm = 81.5357, GNorm = 0.0657, lr_0 = 7.9788e-04
Validation prc-auc = 0.357659
Epoch 140
Validation prc-auc = 0.398809
Epoch 141
Validation prc-auc = 0.402052
Epoch 142
Validation prc-auc = 0.407642
Epoch 143
Validation prc-auc = 0.404342
Epoch 144
Loss = 1.6468e-03, PNorm = 81.6029, GNorm = 0.0424, lr_0 = 7.9106e-04
Validation prc-auc = 0.400282
Epoch 145
Validation prc-auc = 0.401727
Epoch 146
Validation prc-auc = 0.402673
Epoch 147
Validation prc-auc = 0.396698
Epoch 148
Validation prc-auc = 0.391428
Epoch 149
Loss = 3.9572e-03, PNorm = 81.6761, GNorm = 0.0160, lr_0 = 7.8430e-04
Validation prc-auc = 0.391306
Epoch 150
Validation prc-auc = 0.391435
Epoch 151
Validation prc-auc = 0.386947
Epoch 152
Validation prc-auc = 0.378598
Epoch 153
Validation prc-auc = 0.391947
Epoch 154
Loss = 1.1953e-03, PNorm = 81.7375, GNorm = 0.0351, lr_0 = 7.7759e-04
Validation prc-auc = 0.392212
Epoch 155
Validation prc-auc = 0.392363
Epoch 156
Validation prc-auc = 0.392672
Epoch 157
Validation prc-auc = 0.449710
Epoch 158
Validation prc-auc = 0.482636
Epoch 159
Loss = 1.2175e-03, PNorm = 81.7856, GNorm = 0.0730, lr_0 = 7.7095e-04
Validation prc-auc = 0.482133
Epoch 160
Validation prc-auc = 0.481774
Epoch 161
Validation prc-auc = 0.481950
Epoch 162
Validation prc-auc = 0.481056
Epoch 163
Validation prc-auc = 0.480648
Epoch 164
Loss = 8.5531e-03, PNorm = 81.8294, GNorm = 0.0145, lr_0 = 7.6436e-04
Validation prc-auc = 0.455248
Epoch 165
Validation prc-auc = 0.398631
Epoch 166
Validation prc-auc = 0.398215
Epoch 167
Validation prc-auc = 0.405825
Epoch 168
Validation prc-auc = 0.401894
Epoch 169
Loss = 4.7199e-04, PNorm = 81.8808, GNorm = 0.0247, lr_0 = 7.5782e-04
Validation prc-auc = 0.401390
Epoch 170
Validation prc-auc = 0.450952
Epoch 171
Validation prc-auc = 0.399442
Epoch 172
Validation prc-auc = 0.386011
Epoch 173
Validation prc-auc = 0.394648
Epoch 174
Loss = 2.4838e-03, PNorm = 81.9414, GNorm = 0.2304, lr_0 = 7.5134e-04
Validation prc-auc = 0.402509
Epoch 175
Validation prc-auc = 0.398388
Epoch 176
Validation prc-auc = 0.382150
Epoch 177
Validation prc-auc = 0.427606
Epoch 178
Validation prc-auc = 0.454646
Epoch 179
Loss = 1.0826e-03, PNorm = 82.0349, GNorm = 0.0106, lr_0 = 7.4492e-04
Validation prc-auc = 0.456009
Epoch 180
Validation prc-auc = 0.463313
Epoch 181
Validation prc-auc = 0.467543
Epoch 182
Validation prc-auc = 0.459159
Epoch 183
Validation prc-auc = 0.460010
Epoch 184
Loss = 5.5958e-03, PNorm = 82.1468, GNorm = 0.3472, lr_0 = 7.3855e-04
Validation prc-auc = 0.385030
Epoch 185
Validation prc-auc = 0.387631
Epoch 186
Validation prc-auc = 0.389397
Epoch 187
Validation prc-auc = 0.390263
Epoch 188
Validation prc-auc = 0.386620
Epoch 189
Loss = 4.8601e-04, PNorm = 82.2357, GNorm = 0.0295, lr_0 = 7.3224e-04
Validation prc-auc = 0.377832
Epoch 190
Validation prc-auc = 0.387052
Epoch 191
Validation prc-auc = 0.391688
Epoch 192
Validation prc-auc = 0.391885
Epoch 193
Validation prc-auc = 0.393179
Epoch 194
Loss = 1.0534e-03, PNorm = 82.2805, GNorm = 0.0150, lr_0 = 7.2598e-04
Validation prc-auc = 0.394918
Epoch 195
Validation prc-auc = 0.395017
Epoch 196
Validation prc-auc = 0.393870
Epoch 197
Validation prc-auc = 0.393983
Epoch 198
Validation prc-auc = 0.393358
Epoch 199
Loss = 1.2484e-03, PNorm = 82.3062, GNorm = 0.1031, lr_0 = 7.1977e-04
Validation prc-auc = 0.391738
Epoch 200
Validation prc-auc = 0.391984
Epoch 201
Validation prc-auc = 0.391096
Epoch 202
Validation prc-auc = 0.390790
Epoch 203
Validation prc-auc = 0.391053
Epoch 204
Loss = 1.5008e-04, PNorm = 82.3215, GNorm = 0.0040, lr_0 = 7.1362e-04
Validation prc-auc = 0.391447
Epoch 205
Validation prc-auc = 0.391349
Epoch 206
Validation prc-auc = 0.391349
Epoch 207
Validation prc-auc = 0.391525
Epoch 208
Validation prc-auc = 0.391194
Epoch 209
Loss = 1.1943e-04, PNorm = 82.3309, GNorm = 0.0016, lr_0 = 7.0752e-04
Validation prc-auc = 0.391194
Epoch 210
Validation prc-auc = 0.391194
Epoch 211
Validation prc-auc = 0.391194
Epoch 212
Validation prc-auc = 0.391194
Epoch 213
Validation prc-auc = 0.392490
Epoch 214
Loss = 1.2899e-04, PNorm = 82.3388, GNorm = 0.0038, lr_0 = 7.0147e-04
Validation prc-auc = 0.394157
Epoch 215
Validation prc-auc = 0.395015
Epoch 216
Validation prc-auc = 0.397146
Epoch 217
Validation prc-auc = 0.397146
Epoch 218
Validation prc-auc = 0.397146
Epoch 219
Loss = 2.1333e-04, PNorm = 82.3463, GNorm = 0.0029, lr_0 = 6.9548e-04
Validation prc-auc = 0.398201
Epoch 220
Validation prc-auc = 0.398201
Epoch 221
Validation prc-auc = 0.398089
Epoch 222
Validation prc-auc = 0.398089
Epoch 223
Validation prc-auc = 0.398089
Epoch 224
Loss = 9.3346e-05, PNorm = 82.3523, GNorm = 0.0038, lr_0 = 6.8953e-04
Validation prc-auc = 0.396846
Epoch 225
Validation prc-auc = 0.396846
Epoch 226
Validation prc-auc = 0.396846
Epoch 227
Validation prc-auc = 0.396769
Epoch 228
Validation prc-auc = 0.395913
Epoch 229
Loss = 7.4937e-05, PNorm = 82.3569, GNorm = 0.0016, lr_0 = 6.8364e-04
Validation prc-auc = 0.395913
Epoch 230
Validation prc-auc = 0.395913
Epoch 231
Validation prc-auc = 0.395820
Epoch 232
Validation prc-auc = 0.395820
Epoch 233
Validation prc-auc = 0.395820
Epoch 234
Loss = 1.0571e-04, PNorm = 82.3603, GNorm = 0.0054, lr_0 = 6.7779e-04
Validation prc-auc = 0.395820
Epoch 235
Validation prc-auc = 0.396095
Epoch 236
Validation prc-auc = 0.396189
Epoch 237
Validation prc-auc = 0.396189
Epoch 238
Validation prc-auc = 0.396189
Epoch 239
Loss = 7.2096e-05, PNorm = 82.3642, GNorm = 0.0021, lr_0 = 6.7200e-04
Validation prc-auc = 0.396189
Epoch 240
Validation prc-auc = 0.395169
Epoch 241
Validation prc-auc = 0.395169
Epoch 242
Validation prc-auc = 0.395063
Epoch 243
Validation prc-auc = 0.395063
Epoch 244
Loss = 7.5639e-05, PNorm = 82.3675, GNorm = 0.0029, lr_0 = 6.6625e-04
Validation prc-auc = 0.395063
Epoch 245
Validation prc-auc = 0.399589
Epoch 246
Validation prc-auc = 0.400548
Epoch 247
Validation prc-auc = 0.400548
Epoch 248
Validation prc-auc = 0.400548
Epoch 249
Loss = 5.4928e-05, PNorm = 82.3708, GNorm = 0.0020, lr_0 = 6.6056e-04
Validation prc-auc = 0.400548
Epoch 250
Validation prc-auc = 0.400367
Epoch 251
Validation prc-auc = 0.399422
Epoch 252
Validation prc-auc = 0.399422
Epoch 253
Validation prc-auc = 0.399422
Epoch 254
Loss = 4.3535e-05, PNorm = 82.3740, GNorm = 0.0012, lr_0 = 6.5491e-04
Validation prc-auc = 0.399422
Epoch 255
Validation prc-auc = 0.399422
Epoch 256
Validation prc-auc = 0.399422
Epoch 257
Validation prc-auc = 0.399422
Epoch 258
Validation prc-auc = 0.399422
Epoch 259
Loss = 4.0845e-05, PNorm = 82.3769, GNorm = 0.0012, lr_0 = 6.4931e-04
Validation prc-auc = 0.399422
Epoch 260
Validation prc-auc = 0.399422
Epoch 261
Validation prc-auc = 0.399422
Epoch 262
Validation prc-auc = 0.399422
Epoch 263
Validation prc-auc = 0.399422
Epoch 264
Loss = 6.8166e-05, PNorm = 82.3794, GNorm = 0.0011, lr_0 = 6.4376e-04
Validation prc-auc = 0.399422
Epoch 265
Validation prc-auc = 0.399422
Epoch 266
Validation prc-auc = 0.399422
Epoch 267
Validation prc-auc = 0.399422
Epoch 268
Validation prc-auc = 0.399422
Epoch 269
Loss = 6.6936e-05, PNorm = 82.3816, GNorm = 0.0041, lr_0 = 6.3826e-04
Validation prc-auc = 0.399422
Epoch 270
Validation prc-auc = 0.399422
Epoch 271
Validation prc-auc = 0.399422
Epoch 272
Validation prc-auc = 0.399422
Epoch 273
Validation prc-auc = 0.399422
Epoch 274
Loss = 4.4486e-05, PNorm = 82.3837, GNorm = 0.0011, lr_0 = 6.3280e-04
Validation prc-auc = 0.399422
Epoch 275
Validation prc-auc = 0.399422
Epoch 276
Validation prc-auc = 0.399422
Epoch 277
Validation prc-auc = 0.399422
Epoch 278
Validation prc-auc = 0.399499
Epoch 279
Loss = 3.2508e-05, PNorm = 82.3857, GNorm = 0.0008, lr_0 = 6.2739e-04
Validation prc-auc = 0.399408
Epoch 280
Validation prc-auc = 0.399589
Epoch 281
Validation prc-auc = 0.399589
Epoch 282
Validation prc-auc = 0.399589
Epoch 283
Validation prc-auc = 0.399589
Epoch 284
Loss = 1.0166e-04, PNorm = 82.3877, GNorm = 0.0059, lr_0 = 6.2203e-04
Validation prc-auc = 0.399408
Epoch 285
Validation prc-auc = 0.399408
Epoch 286
Validation prc-auc = 0.399331
Epoch 287
Validation prc-auc = 0.399422
Epoch 288
Validation prc-auc = 0.399422
Epoch 289
Loss = 2.6742e-05, PNorm = 82.3907, GNorm = 0.0007, lr_0 = 6.1671e-04
Validation prc-auc = 0.399422
Epoch 290
Validation prc-auc = 0.399422
Epoch 291
Validation prc-auc = 0.399422
Epoch 292
Validation prc-auc = 0.399422
Epoch 293
Validation prc-auc = 0.399422
Epoch 294
Loss = 2.7130e-05, PNorm = 82.3932, GNorm = 0.0008, lr_0 = 6.1144e-04
Validation prc-auc = 0.399422
Epoch 295
Validation prc-auc = 0.399422
Epoch 296
Validation prc-auc = 0.399499
Epoch 297
Validation prc-auc = 0.399499
Epoch 298
Validation prc-auc = 0.399405
Epoch 299
Loss = 3.6069e-05, PNorm = 82.3954, GNorm = 0.0009, lr_0 = 6.0621e-04
Validation prc-auc = 0.399405
Model 0 best validation prc-auc = 0.562308 on epoch 24
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.435849
Ensemble test prc-auc = 0.435849
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.086727
Epoch 1
Validation prc-auc = 0.099836
Epoch 2
Validation prc-auc = 0.265516
Epoch 3
Validation prc-auc = 0.428167
Epoch 4
Loss = 6.3255e-01, PNorm = 73.7950, GNorm = 0.5586, lr_0 = 6.5000e-04
Validation prc-auc = 0.436806
Epoch 5
Validation prc-auc = 0.483805
Epoch 6
Validation prc-auc = 0.399908
Epoch 7
Validation prc-auc = 0.373974
Epoch 8
Validation prc-auc = 0.418260
Epoch 9
Loss = 5.6229e-01, PNorm = 74.0644, GNorm = 0.4562, lr_0 = 9.9743e-04
Validation prc-auc = 0.346529
Epoch 10
Validation prc-auc = 0.473114
Epoch 11
Validation prc-auc = 0.404258
Epoch 12
Validation prc-auc = 0.451777
Epoch 13
Validation prc-auc = 0.500361
Epoch 14
Loss = 5.4178e-01, PNorm = 74.4490, GNorm = 0.6431, lr_0 = 9.8890e-04
Validation prc-auc = 0.514634
Epoch 15
Validation prc-auc = 0.528496
Epoch 16
Validation prc-auc = 0.447047
Epoch 17
Validation prc-auc = 0.467277
Epoch 18
Validation prc-auc = 0.469784
Epoch 19
Loss = 4.8368e-01, PNorm = 74.8614, GNorm = 0.5852, lr_0 = 9.8045e-04
Validation prc-auc = 0.542105
Epoch 20
Validation prc-auc = 0.537268
Epoch 21
Validation prc-auc = 0.535345
Epoch 22
Validation prc-auc = 0.546969
Epoch 23
Validation prc-auc = 0.517668
Epoch 24
Loss = 3.0374e-01, PNorm = 75.3114, GNorm = 0.5976, lr_0 = 9.7207e-04
Validation prc-auc = 0.516323
Epoch 25
Validation prc-auc = 0.489696
Epoch 26
Validation prc-auc = 0.536171
Epoch 27
Validation prc-auc = 0.523013
Epoch 28
Validation prc-auc = 0.481520
Epoch 29
Loss = 3.0881e-01, PNorm = 75.7330, GNorm = 0.6937, lr_0 = 9.6376e-04
Validation prc-auc = 0.493591
Epoch 30
Validation prc-auc = 0.525959
Epoch 31
Validation prc-auc = 0.518272
Epoch 32
Validation prc-auc = 0.525377
Epoch 33
Validation prc-auc = 0.518316
Epoch 34
Loss = 2.7221e-01, PNorm = 76.1878, GNorm = 1.8061, lr_0 = 9.5552e-04
Validation prc-auc = 0.520071
Epoch 35
Validation prc-auc = 0.501322
Epoch 36
Validation prc-auc = 0.483385
Epoch 37
Validation prc-auc = 0.488425
Epoch 38
Validation prc-auc = 0.460289
Epoch 39
Loss = 2.5709e-01, PNorm = 76.6485, GNorm = 1.5568, lr_0 = 9.4735e-04
Validation prc-auc = 0.463899
Epoch 40
Validation prc-auc = 0.459210
Epoch 41
Validation prc-auc = 0.447718
Epoch 42
Validation prc-auc = 0.456939
Epoch 43
Validation prc-auc = 0.474060
Epoch 44
Loss = 8.7560e-02, PNorm = 77.1158, GNorm = 0.7771, lr_0 = 9.3925e-04
Validation prc-auc = 0.500569
Epoch 45
Validation prc-auc = 0.505336
Epoch 46
Validation prc-auc = 0.501279
Epoch 47
Validation prc-auc = 0.465057
Epoch 48
Validation prc-auc = 0.341082
Epoch 49
Loss = 1.5948e-01, PNorm = 77.5370, GNorm = 0.7404, lr_0 = 9.3122e-04
Validation prc-auc = 0.461684
Epoch 50
Validation prc-auc = 0.461108
Epoch 51
Validation prc-auc = 0.407213
Epoch 52
Validation prc-auc = 0.403951
Epoch 53
Validation prc-auc = 0.400653
Epoch 54
Loss = 1.4082e-01, PNorm = 77.9035, GNorm = 0.7782, lr_0 = 9.2326e-04
Validation prc-auc = 0.399842
Epoch 55
Validation prc-auc = 0.447805
Epoch 56
Validation prc-auc = 0.429525
Epoch 57
Validation prc-auc = 0.410926
Epoch 58
Validation prc-auc = 0.432488
Epoch 59
Loss = 7.3835e-02, PNorm = 78.2684, GNorm = 0.6830, lr_0 = 9.1537e-04
Validation prc-auc = 0.437053
Epoch 60
Validation prc-auc = 0.446470
Epoch 61
Validation prc-auc = 0.456600
Epoch 62
Validation prc-auc = 0.459464
Epoch 63
Validation prc-auc = 0.453728
Epoch 64
Loss = 1.3247e-01, PNorm = 78.5427, GNorm = 1.2502, lr_0 = 9.0754e-04
Validation prc-auc = 0.488774
Epoch 65
Validation prc-auc = 0.472111
Epoch 66
Validation prc-auc = 0.412345
Epoch 67
Validation prc-auc = 0.451417
Epoch 68
Validation prc-auc = 0.469494
Epoch 69
Loss = 8.6087e-02, PNorm = 78.8205, GNorm = 0.8640, lr_0 = 8.9978e-04
Validation prc-auc = 0.484303
Epoch 70
Validation prc-auc = 0.443686
Epoch 71
Validation prc-auc = 0.457678
Epoch 72
Validation prc-auc = 0.473253
Epoch 73
Validation prc-auc = 0.456764
Epoch 74
Loss = 9.2681e-02, PNorm = 79.1660, GNorm = 0.7250, lr_0 = 8.9209e-04
Validation prc-auc = 0.406316
Epoch 75
Validation prc-auc = 0.409416
Epoch 76
Validation prc-auc = 0.461782
Epoch 77
Validation prc-auc = 0.453645
Epoch 78
Validation prc-auc = 0.480814
Epoch 79
Loss = 5.7442e-02, PNorm = 79.5380, GNorm = 0.6445, lr_0 = 8.8447e-04
Validation prc-auc = 0.491290
Epoch 80
Validation prc-auc = 0.491798
Epoch 81
Validation prc-auc = 0.456426
Epoch 82
Validation prc-auc = 0.406701
Epoch 83
Validation prc-auc = 0.407694
Epoch 84
Loss = 3.9926e-02, PNorm = 79.8348, GNorm = 0.6091, lr_0 = 8.7691e-04
Validation prc-auc = 0.408141
Epoch 85
Validation prc-auc = 0.407618
Epoch 86
Validation prc-auc = 0.387770
Epoch 87
Validation prc-auc = 0.379136
Epoch 88
Validation prc-auc = 0.372443
Epoch 89
Loss = 3.8649e-02, PNorm = 80.0748, GNorm = 0.4256, lr_0 = 8.6941e-04
Validation prc-auc = 0.367973
Epoch 90
Validation prc-auc = 0.445337
Epoch 91
Validation prc-auc = 0.444265
Epoch 92
Validation prc-auc = 0.423692
Epoch 93
Validation prc-auc = 0.399579
Epoch 94
Loss = 8.5904e-02, PNorm = 80.2651, GNorm = 1.8328, lr_0 = 8.6198e-04
Validation prc-auc = 0.363772
Epoch 95
Validation prc-auc = 0.397118
Epoch 96
Validation prc-auc = 0.441571
Epoch 97
Validation prc-auc = 0.454229
Epoch 98
Validation prc-auc = 0.430017
Epoch 99
Loss = 2.0361e-02, PNorm = 80.4237, GNorm = 0.2706, lr_0 = 8.5461e-04
Validation prc-auc = 0.427909
Epoch 100
Validation prc-auc = 0.408182
Epoch 101
Validation prc-auc = 0.351855
Epoch 102
Validation prc-auc = 0.349598
Epoch 103
Validation prc-auc = 0.376939
Epoch 104
Loss = 2.5432e-02, PNorm = 80.5783, GNorm = 1.0716, lr_0 = 8.4730e-04
Validation prc-auc = 0.370182
Epoch 105
Validation prc-auc = 0.350873
Epoch 106
Validation prc-auc = 0.346584
Epoch 107
Validation prc-auc = 0.346219
Epoch 108
Validation prc-auc = 0.346536
Epoch 109
Loss = 1.1717e-02, PNorm = 80.6949, GNorm = 0.6897, lr_0 = 8.4006e-04
Validation prc-auc = 0.355228
Epoch 110
Validation prc-auc = 0.364228
Epoch 111
Validation prc-auc = 0.356374
Epoch 112
Validation prc-auc = 0.308580
Epoch 113
Validation prc-auc = 0.332147
Epoch 114
Loss = 8.4721e-03, PNorm = 80.8049, GNorm = 0.5137, lr_0 = 8.3288e-04
Validation prc-auc = 0.393624
Epoch 115
Validation prc-auc = 0.351143
Epoch 116
Validation prc-auc = 0.328963
Epoch 117
Validation prc-auc = 0.336425
Epoch 118
Validation prc-auc = 0.361677
Epoch 119
Loss = 2.5858e-02, PNorm = 80.9253, GNorm = 0.8594, lr_0 = 8.2576e-04
Validation prc-auc = 0.490388
Epoch 120
Validation prc-auc = 0.385004
Epoch 121
Validation prc-auc = 0.395273
Epoch 122
Validation prc-auc = 0.396443
Epoch 123
Validation prc-auc = 0.399048
Epoch 124
Loss = 3.6784e-02, PNorm = 81.0583, GNorm = 0.4916, lr_0 = 8.1870e-04
Validation prc-auc = 0.398119
Epoch 125
Validation prc-auc = 0.393667
Epoch 126
Validation prc-auc = 0.386313
Epoch 127
Validation prc-auc = 0.376794
Epoch 128
Validation prc-auc = 0.370549
Epoch 129
Loss = 6.3666e-03, PNorm = 81.2007, GNorm = 0.2173, lr_0 = 8.1170e-04
Validation prc-auc = 0.353034
Epoch 130
Validation prc-auc = 0.353398
Epoch 131
Validation prc-auc = 0.347159
Epoch 132
Validation prc-auc = 0.355079
Epoch 133
Validation prc-auc = 0.354750
Epoch 134
Loss = 4.3479e-03, PNorm = 81.3026, GNorm = 0.0364, lr_0 = 8.0476e-04
Validation prc-auc = 0.356169
Epoch 135
Validation prc-auc = 0.351679
Epoch 136
Validation prc-auc = 0.369985
Epoch 137
Validation prc-auc = 0.369539
Epoch 138
Validation prc-auc = 0.429110
Epoch 139
Loss = 1.2724e-02, PNorm = 81.3699, GNorm = 0.0206, lr_0 = 7.9788e-04
Validation prc-auc = 0.370349
Epoch 140
Validation prc-auc = 0.367722
Epoch 141
Validation prc-auc = 0.382139
Epoch 142
Validation prc-auc = 0.377515
Epoch 143
Validation prc-auc = 0.382552
Epoch 144
Loss = 1.2241e-02, PNorm = 81.4238, GNorm = 0.0413, lr_0 = 7.9106e-04
Validation prc-auc = 0.391796
Epoch 145
Validation prc-auc = 0.384633
Epoch 146
Validation prc-auc = 0.374855
Epoch 147
Validation prc-auc = 0.373537
Epoch 148
Validation prc-auc = 0.363661
Epoch 149
Loss = 7.4484e-04, PNorm = 81.5050, GNorm = 0.0464, lr_0 = 7.8430e-04
Validation prc-auc = 0.363494
Epoch 150
Validation prc-auc = 0.363896
Epoch 151
Validation prc-auc = 0.364466
Epoch 152
Validation prc-auc = 0.353435
Epoch 153
Validation prc-auc = 0.353891
Epoch 154
Loss = 1.5946e-03, PNorm = 81.5851, GNorm = 0.0279, lr_0 = 7.7759e-04
Validation prc-auc = 0.341635
Epoch 155
Validation prc-auc = 0.366964
Epoch 156
Validation prc-auc = 0.387138
Epoch 157
Validation prc-auc = 0.365608
Epoch 158
Validation prc-auc = 0.332102
Epoch 159
Loss = 1.5835e-02, PNorm = 81.6837, GNorm = 0.6283, lr_0 = 7.7095e-04
Validation prc-auc = 0.442654
Epoch 160
Validation prc-auc = 0.447361
Epoch 161
Validation prc-auc = 0.473023
Epoch 162
Validation prc-auc = 0.476043
Epoch 163
Validation prc-auc = 0.474416
Epoch 164
Loss = 9.4832e-04, PNorm = 81.8038, GNorm = 0.0337, lr_0 = 7.6436e-04
Validation prc-auc = 0.459835
Epoch 165
Validation prc-auc = 0.453877
Epoch 166
Validation prc-auc = 0.436425
Epoch 167
Validation prc-auc = 0.368927
Epoch 168
Validation prc-auc = 0.370560
Epoch 169
Loss = 2.3627e-03, PNorm = 81.9093, GNorm = 0.0750, lr_0 = 7.5782e-04
Validation prc-auc = 0.366848
Epoch 170
Validation prc-auc = 0.366918
Epoch 171
Validation prc-auc = 0.360873
Epoch 172
Validation prc-auc = 0.312999
Epoch 173
Validation prc-auc = 0.311000
Epoch 174
Loss = 7.9293e-04, PNorm = 81.9905, GNorm = 0.0290, lr_0 = 7.5134e-04
Validation prc-auc = 0.303124
Epoch 175
Validation prc-auc = 0.302246
Epoch 176
Validation prc-auc = 0.296366
Epoch 177
Validation prc-auc = 0.315313
Epoch 178
Validation prc-auc = 0.354136
Epoch 179
Loss = 4.2643e-04, PNorm = 82.0439, GNorm = 0.0217, lr_0 = 7.4492e-04
Validation prc-auc = 0.372095
Epoch 180
Validation prc-auc = 0.373101
Epoch 181
Validation prc-auc = 0.373442
Epoch 182
Validation prc-auc = 0.382634
Epoch 183
Validation prc-auc = 0.382566
Epoch 184
Loss = 5.0434e-04, PNorm = 82.0797, GNorm = 0.0152, lr_0 = 7.3855e-04
Validation prc-auc = 0.382266
Epoch 185
Validation prc-auc = 0.432115
Epoch 186
Validation prc-auc = 0.432179
Epoch 187
Validation prc-auc = 0.432361
Epoch 188
Validation prc-auc = 0.423811
Epoch 189
Loss = 1.0219e-04, PNorm = 82.1064, GNorm = 0.0029, lr_0 = 7.3224e-04
Validation prc-auc = 0.423914
Epoch 190
Validation prc-auc = 0.425241
Epoch 191
Validation prc-auc = 0.424558
Epoch 192
Validation prc-auc = 0.423783
Epoch 193
Validation prc-auc = 0.383364
Epoch 194
Loss = 2.7232e-03, PNorm = 82.1287, GNorm = 0.1640, lr_0 = 7.2598e-04
Validation prc-auc = 0.383215
Epoch 195
Validation prc-auc = 0.373723
Epoch 196
Validation prc-auc = 0.310870
Epoch 197
Validation prc-auc = 0.305127
Epoch 198
Validation prc-auc = 0.320192
Epoch 199
Loss = 4.4739e-04, PNorm = 82.2160, GNorm = 0.0617, lr_0 = 7.1977e-04
Validation prc-auc = 0.342702
Epoch 200
Validation prc-auc = 0.325596
Epoch 201
Validation prc-auc = 0.268195
Epoch 202
Validation prc-auc = 0.309024
Epoch 203
Validation prc-auc = 0.388089
Epoch 204
Loss = 5.5795e-02, PNorm = 82.3693, GNorm = 0.1485, lr_0 = 7.1362e-04
Validation prc-auc = 0.392086
Epoch 205
Validation prc-auc = 0.396167
Epoch 206
Validation prc-auc = 0.444652
Epoch 207
Validation prc-auc = 0.395883
Epoch 208
Validation prc-auc = 0.408833
Epoch 209
Loss = 4.3698e-03, PNorm = 82.6261, GNorm = 0.0910, lr_0 = 7.0752e-04
Validation prc-auc = 0.416835
Epoch 210
Validation prc-auc = 0.409384
Epoch 211
Validation prc-auc = 0.389281
Epoch 212
Validation prc-auc = 0.428459
Epoch 213
Validation prc-auc = 0.414667
Epoch 214
Loss = 1.1694e-02, PNorm = 82.8543, GNorm = 0.5105, lr_0 = 7.0147e-04
Validation prc-auc = 0.362519
Epoch 215
Validation prc-auc = 0.382946
Epoch 216
Validation prc-auc = 0.453693
Epoch 217
Validation prc-auc = 0.406456
Epoch 218
Validation prc-auc = 0.455690
Epoch 219
Loss = 1.9875e-03, PNorm = 83.0019, GNorm = 0.1375, lr_0 = 6.9548e-04
Validation prc-auc = 0.434567
Epoch 220
Validation prc-auc = 0.423770
Epoch 221
Validation prc-auc = 0.468888
Epoch 222
Validation prc-auc = 0.470707
Epoch 223
Validation prc-auc = 0.420943
Epoch 224
Loss = 2.4796e-03, PNorm = 83.1234, GNorm = 0.0220, lr_0 = 6.8953e-04
Validation prc-auc = 0.417905
Epoch 225
Validation prc-auc = 0.414565
Epoch 226
Validation prc-auc = 0.401168
Epoch 227
Validation prc-auc = 0.399409
Epoch 228
Validation prc-auc = 0.391791
Epoch 229
Loss = 1.0573e-03, PNorm = 83.2274, GNorm = 0.0095, lr_0 = 6.8364e-04
Validation prc-auc = 0.371829
Epoch 230
Validation prc-auc = 0.358147
Epoch 231
Validation prc-auc = 0.380563
Epoch 232
Validation prc-auc = 0.405056
Epoch 233
Validation prc-auc = 0.408218
Epoch 234
Loss = 5.4675e-03, PNorm = 83.3276, GNorm = 0.1016, lr_0 = 6.7779e-04
Validation prc-auc = 0.407451
Epoch 235
Validation prc-auc = 0.389685
Epoch 236
Validation prc-auc = 0.390114
Epoch 237
Validation prc-auc = 0.390580
Epoch 238
Validation prc-auc = 0.395011
Epoch 239
Loss = 9.6206e-04, PNorm = 83.4017, GNorm = 0.0507, lr_0 = 6.7200e-04
Validation prc-auc = 0.397042
Epoch 240
Validation prc-auc = 0.406172
Epoch 241
Validation prc-auc = 0.406339
Epoch 242
Validation prc-auc = 0.407381
Epoch 243
Validation prc-auc = 0.406087
Epoch 244
Loss = 1.1000e-03, PNorm = 83.4528, GNorm = 0.0431, lr_0 = 6.6625e-04
Validation prc-auc = 0.405505
Epoch 245
Validation prc-auc = 0.397126
Epoch 246
Validation prc-auc = 0.395984
Epoch 247
Validation prc-auc = 0.395095
Epoch 248
Validation prc-auc = 0.394805
Epoch 249
Loss = 2.0740e-04, PNorm = 83.4863, GNorm = 0.0049, lr_0 = 6.6056e-04
Validation prc-auc = 0.394877
Epoch 250
Validation prc-auc = 0.386394
Epoch 251
Validation prc-auc = 0.386462
Epoch 252
Validation prc-auc = 0.386005
Epoch 253
Validation prc-auc = 0.387417
Epoch 254
Loss = 4.9604e-04, PNorm = 83.5121, GNorm = 0.0152, lr_0 = 6.5491e-04
Validation prc-auc = 0.387723
Epoch 255
Validation prc-auc = 0.387723
Epoch 256
Validation prc-auc = 0.387713
Epoch 257
Validation prc-auc = 0.387713
Epoch 258
Validation prc-auc = 0.388186
Epoch 259
Loss = 2.8717e-04, PNorm = 83.5298, GNorm = 0.0070, lr_0 = 6.4931e-04
Validation prc-auc = 0.387859
Epoch 260
Validation prc-auc = 0.387859
Epoch 261
Validation prc-auc = 0.387460
Epoch 262
Validation prc-auc = 0.387427
Epoch 263
Validation prc-auc = 0.387247
Epoch 264
Loss = 1.1576e-04, PNorm = 83.5404, GNorm = 0.0015, lr_0 = 6.4376e-04
Validation prc-auc = 0.387247
Epoch 265
Validation prc-auc = 0.387560
Epoch 266
Validation prc-auc = 0.387460
Epoch 267
Validation prc-auc = 0.387460
Epoch 268
Validation prc-auc = 0.387460
Epoch 269
Loss = 1.0693e-04, PNorm = 83.5470, GNorm = 0.0015, lr_0 = 6.3826e-04
Validation prc-auc = 0.387460
Epoch 270
Validation prc-auc = 0.387460
Epoch 271
Validation prc-auc = 0.387460
Epoch 272
Validation prc-auc = 0.387531
Epoch 273
Validation prc-auc = 0.387616
Epoch 274
Loss = 1.5193e-03, PNorm = 83.5522, GNorm = 0.1639, lr_0 = 6.3280e-04
Validation prc-auc = 0.387545
Epoch 275
Validation prc-auc = 0.387731
Epoch 276
Validation prc-auc = 0.387723
Epoch 277
Validation prc-auc = 0.388455
Epoch 278
Validation prc-auc = 0.396023
Epoch 279
Loss = 5.6495e-04, PNorm = 83.5656, GNorm = 0.0229, lr_0 = 6.2739e-04
Validation prc-auc = 0.404968
Epoch 280
Validation prc-auc = 0.403489
Epoch 281
Validation prc-auc = 0.403064
Epoch 282
Validation prc-auc = 0.402057
Epoch 283
Validation prc-auc = 0.408843
Epoch 284
Loss = 2.7628e-04, PNorm = 83.5850, GNorm = 0.0089, lr_0 = 6.2203e-04
Validation prc-auc = 0.408845
Epoch 285
Validation prc-auc = 0.408801
Epoch 286
Validation prc-auc = 0.401860
Epoch 287
Validation prc-auc = 0.401860
Epoch 288
Validation prc-auc = 0.401677
Epoch 289
Loss = 4.8732e-05, PNorm = 83.5975, GNorm = 0.0014, lr_0 = 6.1671e-04
Validation prc-auc = 0.393053
Epoch 290
Validation prc-auc = 0.384552
Epoch 291
Validation prc-auc = 0.384357
Epoch 292
Validation prc-auc = 0.384169
Epoch 293
Validation prc-auc = 0.383370
Epoch 294
Loss = 8.0025e-05, PNorm = 83.6045, GNorm = 0.0043, lr_0 = 6.1144e-04
Validation prc-auc = 0.384169
Epoch 295
Validation prc-auc = 0.384339
Epoch 296
Validation prc-auc = 0.384415
Epoch 297
Validation prc-auc = 0.384507
Epoch 298
Validation prc-auc = 0.384507
Epoch 299
Loss = 1.5011e-04, PNorm = 83.6094, GNorm = 0.0043, lr_0 = 6.0621e-04
Validation prc-auc = 0.384702
Model 0 best validation prc-auc = 0.546969 on epoch 22
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.623388
Ensemble test prc-auc = 0.623388
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.087216
Epoch 1
Validation prc-auc = 0.244605
Epoch 2
Validation prc-auc = 0.399196
Epoch 3
Validation prc-auc = 0.322315
Epoch 4
Loss = 6.7359e-01, PNorm = 73.7863, GNorm = 0.3973, lr_0 = 6.5000e-04
Validation prc-auc = 0.482274
Epoch 5
Validation prc-auc = 0.421011
Epoch 6
Validation prc-auc = 0.161039
Epoch 7
Validation prc-auc = 0.464097
Epoch 8
Validation prc-auc = 0.385240
Epoch 9
Loss = 6.3867e-01, PNorm = 74.0631, GNorm = 1.1597, lr_0 = 9.9743e-04
Validation prc-auc = 0.467549
Epoch 10
Validation prc-auc = 0.495924
Epoch 11
Validation prc-auc = 0.401833
Epoch 12
Validation prc-auc = 0.316425
Epoch 13
Validation prc-auc = 0.435069
Epoch 14
Loss = 5.1526e-01, PNorm = 74.4791, GNorm = 1.0869, lr_0 = 9.8890e-04
Validation prc-auc = 0.496969
Epoch 15
Validation prc-auc = 0.482341
Epoch 16
Validation prc-auc = 0.498484
Epoch 17
Validation prc-auc = 0.520160
Epoch 18
Validation prc-auc = 0.496229
Epoch 19
Loss = 4.5156e-01, PNorm = 74.9074, GNorm = 0.6016, lr_0 = 9.8045e-04
Validation prc-auc = 0.465345
Epoch 20
Validation prc-auc = 0.494358
Epoch 21
Validation prc-auc = 0.520399
Epoch 22
Validation prc-auc = 0.516989
Epoch 23
Validation prc-auc = 0.543213
Epoch 24
Loss = 3.2593e-01, PNorm = 75.3685, GNorm = 0.9212, lr_0 = 9.7207e-04
Validation prc-auc = 0.538863
Epoch 25
Validation prc-auc = 0.515591
Epoch 26
Validation prc-auc = 0.529153
Epoch 27
Validation prc-auc = 0.567249
Epoch 28
Validation prc-auc = 0.531469
Epoch 29
Loss = 3.7643e-01, PNorm = 75.7824, GNorm = 0.6903, lr_0 = 9.6376e-04
Validation prc-auc = 0.536624
Epoch 30
Validation prc-auc = 0.531259
Epoch 31
Validation prc-auc = 0.528981
Epoch 32
Validation prc-auc = 0.520131
Epoch 33
Validation prc-auc = 0.525226
Epoch 34
Loss = 3.2611e-01, PNorm = 76.3061, GNorm = 0.6067, lr_0 = 9.5552e-04
Validation prc-auc = 0.508496
Epoch 35
Validation prc-auc = 0.521026
Epoch 36
Validation prc-auc = 0.506492
Epoch 37
Validation prc-auc = 0.473927
Epoch 38
Validation prc-auc = 0.451525
Epoch 39
Loss = 2.2366e-01, PNorm = 76.7574, GNorm = 1.2951, lr_0 = 9.4735e-04
Validation prc-auc = 0.493665
Epoch 40
Validation prc-auc = 0.510022
Epoch 41
Validation prc-auc = 0.492319
Epoch 42
Validation prc-auc = 0.473990
Epoch 43
Validation prc-auc = 0.450041
Epoch 44
Loss = 1.5247e-01, PNorm = 77.2735, GNorm = 1.1307, lr_0 = 9.3925e-04
Validation prc-auc = 0.478738
Epoch 45
Validation prc-auc = 0.515697
Epoch 46
Validation prc-auc = 0.497290
Epoch 47
Validation prc-auc = 0.463265
Epoch 48
Validation prc-auc = 0.449156
Epoch 49
Loss = 1.0044e-01, PNorm = 77.7562, GNorm = 1.3967, lr_0 = 9.3122e-04
Validation prc-auc = 0.476460
Epoch 50
Validation prc-auc = 0.468999
Epoch 51
Validation prc-auc = 0.389782
Epoch 52
Validation prc-auc = 0.439893
Epoch 53
Validation prc-auc = 0.480071
Epoch 54
Loss = 9.0692e-02, PNorm = 78.1952, GNorm = 0.6397, lr_0 = 9.2326e-04
Validation prc-auc = 0.496157
Epoch 55
Validation prc-auc = 0.391324
Epoch 56
Validation prc-auc = 0.397097
Epoch 57
Validation prc-auc = 0.405926
Epoch 58
Validation prc-auc = 0.380095
Epoch 59
Loss = 3.2542e-01, PNorm = 78.6069, GNorm = 2.7107, lr_0 = 9.1537e-04
Validation prc-auc = 0.478888
Epoch 60
Validation prc-auc = 0.467284
Epoch 61
Validation prc-auc = 0.433711
Epoch 62
Validation prc-auc = 0.429720
Epoch 63
Validation prc-auc = 0.393763
Epoch 64
Loss = 6.7472e-02, PNorm = 79.0552, GNorm = 0.2994, lr_0 = 9.0754e-04
Validation prc-auc = 0.377083
Epoch 65
Validation prc-auc = 0.401766
Epoch 66
Validation prc-auc = 0.406077
Epoch 67
Validation prc-auc = 0.380672
Epoch 68
Validation prc-auc = 0.334422
Epoch 69
Loss = 8.2875e-02, PNorm = 79.4751, GNorm = 1.0319, lr_0 = 8.9978e-04
Validation prc-auc = 0.407743
Epoch 70
Validation prc-auc = 0.325570
Epoch 71
Validation prc-auc = 0.335969
Epoch 72
Validation prc-auc = 0.414166
Epoch 73
Validation prc-auc = 0.385079
Epoch 74
Loss = 2.5909e-02, PNorm = 79.8288, GNorm = 0.7194, lr_0 = 8.9209e-04
Validation prc-auc = 0.394071
Epoch 75
Validation prc-auc = 0.399683
Epoch 76
Validation prc-auc = 0.408950
Epoch 77
Validation prc-auc = 0.390995
Epoch 78
Validation prc-auc = 0.367230
Epoch 79
Loss = 7.1733e-02, PNorm = 80.1541, GNorm = 0.2979, lr_0 = 8.8447e-04
Validation prc-auc = 0.412997
Epoch 80
Validation prc-auc = 0.345437
Epoch 81
Validation prc-auc = 0.360783
Epoch 82
Validation prc-auc = 0.401123
Epoch 83
Validation prc-auc = 0.399866
Epoch 84
Loss = 4.6372e-02, PNorm = 80.4229, GNorm = 0.4431, lr_0 = 8.7691e-04
Validation prc-auc = 0.376092
Epoch 85
Validation prc-auc = 0.359477
Epoch 86
Validation prc-auc = 0.357682
Epoch 87
Validation prc-auc = 0.289399
Epoch 88
Validation prc-auc = 0.268387
Epoch 89
Loss = 2.3936e-02, PNorm = 80.6680, GNorm = 0.2091, lr_0 = 8.6941e-04
Validation prc-auc = 0.286808
Epoch 90
Validation prc-auc = 0.292786
Epoch 91
Validation prc-auc = 0.328152
Epoch 92
Validation prc-auc = 0.386149
Epoch 93
Validation prc-auc = 0.384620
Epoch 94
Loss = 3.9913e-03, PNorm = 80.8369, GNorm = 0.0406, lr_0 = 8.6198e-04
Validation prc-auc = 0.392214
Epoch 95
Validation prc-auc = 0.377076
Epoch 96
Validation prc-auc = 0.392787
Epoch 97
Validation prc-auc = 0.398286
Epoch 98
Validation prc-auc = 0.394992
Epoch 99
Loss = 2.9166e-02, PNorm = 80.9712, GNorm = 1.0857, lr_0 = 8.5461e-04
Validation prc-auc = 0.395343
Epoch 100
Validation prc-auc = 0.394205
Epoch 101
Validation prc-auc = 0.392595
Epoch 102
Validation prc-auc = 0.385701
Epoch 103
Validation prc-auc = 0.360159
Epoch 104
Loss = 2.0908e-03, PNorm = 81.1112, GNorm = 0.0405, lr_0 = 8.4730e-04
Validation prc-auc = 0.337015
Epoch 105
Validation prc-auc = 0.349535
Epoch 106
Validation prc-auc = 0.381243
Epoch 107
Validation prc-auc = 0.393511
Epoch 108
Validation prc-auc = 0.392572
Epoch 109
Loss = 3.1532e-03, PNorm = 81.2405, GNorm = 0.0471, lr_0 = 8.4006e-04
Validation prc-auc = 0.391626
Epoch 110
Validation prc-auc = 0.393910
Epoch 111
Validation prc-auc = 0.393146
Epoch 112
Validation prc-auc = 0.392762
Epoch 113
Validation prc-auc = 0.391945
Epoch 114
Loss = 4.1732e-03, PNorm = 81.3414, GNorm = 0.1857, lr_0 = 8.3288e-04
Validation prc-auc = 0.390825
Epoch 115
Validation prc-auc = 0.391080
Epoch 116
Validation prc-auc = 0.392288
Epoch 117
Validation prc-auc = 0.393455
Epoch 118
Validation prc-auc = 0.393379
Epoch 119
Loss = 5.6150e-04, PNorm = 81.3999, GNorm = 0.0175, lr_0 = 8.2576e-04
Validation prc-auc = 0.393386
Epoch 120
Validation prc-auc = 0.393092
Epoch 121
Validation prc-auc = 0.392919
Epoch 122
Validation prc-auc = 0.394148
Epoch 123
Validation prc-auc = 0.393793
Epoch 124
Loss = 4.8007e-03, PNorm = 81.4405, GNorm = 0.0847, lr_0 = 8.1870e-04
Validation prc-auc = 0.394447
Epoch 125
Validation prc-auc = 0.394649
Epoch 126
Validation prc-auc = 0.380398
Epoch 127
Validation prc-auc = 0.366668
Epoch 128
Validation prc-auc = 0.374248
Epoch 129
Loss = 2.9142e-03, PNorm = 81.4935, GNorm = 0.1550, lr_0 = 8.1170e-04
Validation prc-auc = 0.382066
Epoch 130
Validation prc-auc = 0.377772
Epoch 131
Validation prc-auc = 0.381456
Epoch 132
Validation prc-auc = 0.387318
Epoch 133
Validation prc-auc = 0.370783
Epoch 134
Loss = 3.0120e-04, PNorm = 81.5483, GNorm = 0.0102, lr_0 = 8.0476e-04
Validation prc-auc = 0.370528
Epoch 135
Validation prc-auc = 0.360617
Epoch 136
Validation prc-auc = 0.370062
Epoch 137
Validation prc-auc = 0.392916
Epoch 138
Validation prc-auc = 0.393654
Epoch 139
Loss = 3.2917e-03, PNorm = 81.5864, GNorm = 0.1615, lr_0 = 7.9788e-04
Validation prc-auc = 0.394157
Epoch 140
Validation prc-auc = 0.393834
Epoch 141
Validation prc-auc = 0.379504
Epoch 142
Validation prc-auc = 0.356622
Epoch 143
Validation prc-auc = 0.330247
Epoch 144
Loss = 7.6470e-04, PNorm = 81.6408, GNorm = 0.0118, lr_0 = 7.9106e-04
Validation prc-auc = 0.331123
Epoch 145
Validation prc-auc = 0.374143
Epoch 146
Validation prc-auc = 0.384842
Epoch 147
Validation prc-auc = 0.375594
Epoch 148
Validation prc-auc = 0.354453
Epoch 149
Loss = 6.0517e-04, PNorm = 81.7083, GNorm = 0.0105, lr_0 = 7.8430e-04
Validation prc-auc = 0.338080
Epoch 150
Validation prc-auc = 0.338604
Epoch 151
Validation prc-auc = 0.352490
Epoch 152
Validation prc-auc = 0.362504
Epoch 153
Validation prc-auc = 0.379103
Epoch 154
Loss = 1.0400e-03, PNorm = 81.7647, GNorm = 0.0493, lr_0 = 7.7759e-04
Validation prc-auc = 0.378827
Epoch 155
Validation prc-auc = 0.379297
Epoch 156
Validation prc-auc = 0.379985
Epoch 157
Validation prc-auc = 0.378914
Epoch 158
Validation prc-auc = 0.378304
Epoch 159
Loss = 6.6351e-04, PNorm = 81.7997, GNorm = 0.0867, lr_0 = 7.7095e-04
Validation prc-auc = 0.392720
Epoch 160
Validation prc-auc = 0.392722
Epoch 161
Validation prc-auc = 0.394256
Epoch 162
Validation prc-auc = 0.396418
Epoch 163
Validation prc-auc = 0.399493
Epoch 164
Loss = 2.5171e-03, PNorm = 81.8491, GNorm = 0.0216, lr_0 = 7.6436e-04
Validation prc-auc = 0.402096
Epoch 165
Validation prc-auc = 0.404532
Epoch 166
Validation prc-auc = 0.397914
Epoch 167
Validation prc-auc = 0.390584
Epoch 168
Validation prc-auc = 0.388439
Epoch 169
Loss = 9.2533e-04, PNorm = 81.8952, GNorm = 0.0041, lr_0 = 7.5782e-04
Validation prc-auc = 0.395467
Epoch 170
Validation prc-auc = 0.395472
Epoch 171
Validation prc-auc = 0.396183
Epoch 172
Validation prc-auc = 0.396185
Epoch 173
Validation prc-auc = 0.395248
Epoch 174
Loss = 8.6513e-04, PNorm = 81.9205, GNorm = 0.0022, lr_0 = 7.5134e-04
Validation prc-auc = 0.402271
Epoch 175
Validation prc-auc = 0.402592
Epoch 176
Validation prc-auc = 0.402844
Epoch 177
Validation prc-auc = 0.403095
Epoch 178
Validation prc-auc = 0.405157
Epoch 179
Loss = 1.1685e-03, PNorm = 81.9458, GNorm = 0.0973, lr_0 = 7.4492e-04
Validation prc-auc = 0.402531
Epoch 180
Validation prc-auc = 0.399196
Epoch 181
Validation prc-auc = 0.398149
Epoch 182
Validation prc-auc = 0.397341
Epoch 183
Validation prc-auc = 0.389955
Epoch 184
Loss = 1.1338e-02, PNorm = 82.0050, GNorm = 0.9364, lr_0 = 7.3855e-04
Validation prc-auc = 0.388646
Epoch 185
Validation prc-auc = 0.394909
Epoch 186
Validation prc-auc = 0.395336
Epoch 187
Validation prc-auc = 0.396529
Epoch 188
Validation prc-auc = 0.404429
Epoch 189
Loss = 4.5207e-04, PNorm = 82.0933, GNorm = 0.0063, lr_0 = 7.3224e-04
Validation prc-auc = 0.409239
Epoch 190
Validation prc-auc = 0.403636
Epoch 191
Validation prc-auc = 0.379989
Epoch 192
Validation prc-auc = 0.370293
Epoch 193
Validation prc-auc = 0.371007
Epoch 194
Loss = 6.4212e-04, PNorm = 82.1637, GNorm = 0.0309, lr_0 = 7.2598e-04
Validation prc-auc = 0.372266
Epoch 195
Validation prc-auc = 0.383680
Epoch 196
Validation prc-auc = 0.417187
Epoch 197
Validation prc-auc = 0.417216
Epoch 198
Validation prc-auc = 0.414886
Epoch 199
Loss = 6.7636e-04, PNorm = 82.2144, GNorm = 0.0502, lr_0 = 7.1977e-04
Validation prc-auc = 0.392698
Epoch 200
Validation prc-auc = 0.401130
Epoch 201
Validation prc-auc = 0.402479
Epoch 202
Validation prc-auc = 0.414250
Epoch 203
Validation prc-auc = 0.413576
Epoch 204
Loss = 1.3064e-02, PNorm = 82.3616, GNorm = 0.6583, lr_0 = 7.1362e-04
Validation prc-auc = 0.334659
Epoch 205
Validation prc-auc = 0.299923
Epoch 206
Validation prc-auc = 0.353661
Epoch 207
Validation prc-auc = 0.429878
Epoch 208
Validation prc-auc = 0.431233
Epoch 209
Loss = 3.3815e-03, PNorm = 82.5527, GNorm = 0.0267, lr_0 = 7.0752e-04
Validation prc-auc = 0.478740
Epoch 210
Validation prc-auc = 0.468733
Epoch 211
Validation prc-auc = 0.453436
Epoch 212
Validation prc-auc = 0.457731
Epoch 213
Validation prc-auc = 0.413803
Epoch 214
Loss = 4.9681e-03, PNorm = 82.8023, GNorm = 0.2542, lr_0 = 7.0147e-04
Validation prc-auc = 0.392495
Epoch 215
Validation prc-auc = 0.362161
Epoch 216
Validation prc-auc = 0.406569
Epoch 217
Validation prc-auc = 0.408069
Epoch 218
Validation prc-auc = 0.417422
Epoch 219
Loss = 1.7810e-03, PNorm = 82.9726, GNorm = 0.0836, lr_0 = 6.9548e-04
Validation prc-auc = 0.411263
Epoch 220
Validation prc-auc = 0.405093
Epoch 221
Validation prc-auc = 0.453757
Epoch 222
Validation prc-auc = 0.454275
Epoch 223
Validation prc-auc = 0.415464
Epoch 224
Loss = 5.4495e-03, PNorm = 83.1227, GNorm = 0.2693, lr_0 = 6.8953e-04
Validation prc-auc = 0.414588
Epoch 225
Validation prc-auc = 0.412749
Epoch 226
Validation prc-auc = 0.405412
Epoch 227
Validation prc-auc = 0.404446
Epoch 228
Validation prc-auc = 0.387345
Epoch 229
Loss = 2.1627e-03, PNorm = 83.2312, GNorm = 0.0299, lr_0 = 6.8364e-04
Validation prc-auc = 0.386805
Epoch 230
Validation prc-auc = 0.384397
Epoch 231
Validation prc-auc = 0.396474
Epoch 232
Validation prc-auc = 0.405620
Epoch 233
Validation prc-auc = 0.465784
Epoch 234
Loss = 2.3797e-03, PNorm = 83.2984, GNorm = 0.0827, lr_0 = 6.7779e-04
Validation prc-auc = 0.458987
Epoch 235
Validation prc-auc = 0.458815
Epoch 236
Validation prc-auc = 0.475465
Epoch 237
Validation prc-auc = 0.455585
Epoch 238
Validation prc-auc = 0.454217
Epoch 239
Loss = 4.3409e-04, PNorm = 83.3456, GNorm = 0.0085, lr_0 = 6.7200e-04
Validation prc-auc = 0.443731
Epoch 240
Validation prc-auc = 0.442257
Epoch 241
Validation prc-auc = 0.377548
Epoch 242
Validation prc-auc = 0.390045
Epoch 243
Validation prc-auc = 0.399378
Epoch 244
Loss = 1.3355e-03, PNorm = 83.3837, GNorm = 0.0475, lr_0 = 6.6625e-04
Validation prc-auc = 0.407102
Epoch 245
Validation prc-auc = 0.406483
Epoch 246
Validation prc-auc = 0.406062
Epoch 247
Validation prc-auc = 0.389319
Epoch 248
Validation prc-auc = 0.397504
Epoch 249
Loss = 2.6316e-04, PNorm = 83.4125, GNorm = 0.0091, lr_0 = 6.6056e-04
Validation prc-auc = 0.404826
Epoch 250
Validation prc-auc = 0.404826
Epoch 251
Validation prc-auc = 0.405435
Epoch 252
Validation prc-auc = 0.411855
Epoch 253
Validation prc-auc = 0.411591
Epoch 254
Loss = 1.6158e-04, PNorm = 83.4330, GNorm = 0.0061, lr_0 = 6.5491e-04
Validation prc-auc = 0.409680
Epoch 255
Validation prc-auc = 0.409865
Epoch 256
Validation prc-auc = 0.410068
Epoch 257
Validation prc-auc = 0.410068
Epoch 258
Validation prc-auc = 0.409953
Epoch 259
Loss = 1.4001e-04, PNorm = 83.4452, GNorm = 0.0035, lr_0 = 6.4931e-04
Validation prc-auc = 0.410038
Epoch 260
Validation prc-auc = 0.409239
Epoch 261
Validation prc-auc = 0.409127
Epoch 262
Validation prc-auc = 0.409127
Epoch 263
Validation prc-auc = 0.408600
Epoch 264
Loss = 1.0392e-04, PNorm = 83.4526, GNorm = 0.0022, lr_0 = 6.4376e-04
Validation prc-auc = 0.408600
Epoch 265
Validation prc-auc = 0.407767
Epoch 266
Validation prc-auc = 0.407682
Epoch 267
Validation prc-auc = 0.407682
Epoch 268
Validation prc-auc = 0.407682
Epoch 269
Loss = 2.2448e-04, PNorm = 83.4579, GNorm = 0.0012, lr_0 = 6.3826e-04
Validation prc-auc = 0.407757
Epoch 270
Validation prc-auc = 0.407757
Epoch 271
Validation prc-auc = 0.407072
Epoch 272
Validation prc-auc = 0.407267
Epoch 273
Validation prc-auc = 0.408708
Epoch 274
Loss = 9.1648e-05, PNorm = 83.4630, GNorm = 0.0011, lr_0 = 6.3280e-04
Validation prc-auc = 0.408617
Epoch 275
Validation prc-auc = 0.401868
Epoch 276
Validation prc-auc = 0.401779
Epoch 277
Validation prc-auc = 0.401779
Epoch 278
Validation prc-auc = 0.401779
Epoch 279
Loss = 6.7534e-05, PNorm = 83.4668, GNorm = 0.0014, lr_0 = 6.2739e-04
Validation prc-auc = 0.401981
Epoch 280
Validation prc-auc = 0.401981
Epoch 281
Validation prc-auc = 0.401981
Epoch 282
Validation prc-auc = 0.401156
Epoch 283
Validation prc-auc = 0.401156
Epoch 284
Loss = 6.8716e-05, PNorm = 83.4700, GNorm = 0.0017, lr_0 = 6.2203e-04
Validation prc-auc = 0.400680
Epoch 285
Validation prc-auc = 0.400570
Epoch 286
Validation prc-auc = 0.400570
Epoch 287
Validation prc-auc = 0.400570
Epoch 288
Validation prc-auc = 0.400464
Epoch 289
Loss = 7.8312e-05, PNorm = 83.4728, GNorm = 0.0036, lr_0 = 6.1671e-04
Validation prc-auc = 0.400464
Epoch 290
Validation prc-auc = 0.400464
Epoch 291
Validation prc-auc = 0.400464
Epoch 292
Validation prc-auc = 0.400464
Epoch 293
Validation prc-auc = 0.400464
Epoch 294
Loss = 7.2012e-05, PNorm = 83.4755, GNorm = 0.0011, lr_0 = 6.1144e-04
Validation prc-auc = 0.400464
Epoch 295
Validation prc-auc = 0.400464
Epoch 296
Validation prc-auc = 0.400464
Epoch 297
Validation prc-auc = 0.400681
Epoch 298
Validation prc-auc = 0.400681
Epoch 299
Loss = 7.5270e-05, PNorm = 83.4779, GNorm = 0.0011, lr_0 = 6.0621e-04
Validation prc-auc = 0.400681
Model 0 best validation prc-auc = 0.567249 on epoch 27
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.499300
Ensemble test prc-auc = 0.499300
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.395738
Epoch 1
Validation prc-auc = 0.192725
Epoch 2
Validation prc-auc = 0.415757
Epoch 3
Validation prc-auc = 0.349091
Epoch 4
Loss = 6.7168e-01, PNorm = 73.7895, GNorm = 0.4085, lr_0 = 6.5000e-04
Validation prc-auc = 0.461877
Epoch 5
Validation prc-auc = 0.438570
Epoch 6
Validation prc-auc = 0.321699
Epoch 7
Validation prc-auc = 0.131076
Epoch 8
Validation prc-auc = 0.446433
Epoch 9
Loss = 7.1861e-01, PNorm = 74.0702, GNorm = 1.2508, lr_0 = 9.9743e-04
Validation prc-auc = 0.428600
Epoch 10
Validation prc-auc = 0.400533
Epoch 11
Validation prc-auc = 0.384605
Epoch 12
Validation prc-auc = 0.391535
Epoch 13
Validation prc-auc = 0.393789
Epoch 14
Loss = 5.5090e-01, PNorm = 74.4702, GNorm = 0.6104, lr_0 = 9.8890e-04
Validation prc-auc = 0.395843
Epoch 15
Validation prc-auc = 0.428791
Epoch 16
Validation prc-auc = 0.470266
Epoch 17
Validation prc-auc = 0.438727
Epoch 18
Validation prc-auc = 0.468174
Epoch 19
Loss = 4.7281e-01, PNorm = 74.8610, GNorm = 0.4490, lr_0 = 9.8045e-04
Validation prc-auc = 0.482784
Epoch 20
Validation prc-auc = 0.528056
Epoch 21
Validation prc-auc = 0.533654
Epoch 22
Validation prc-auc = 0.491952
Epoch 23
Validation prc-auc = 0.520014
Epoch 24
Loss = 4.0420e-01, PNorm = 75.2640, GNorm = 1.3170, lr_0 = 9.7207e-04
Validation prc-auc = 0.538161
Epoch 25
Validation prc-auc = 0.540533
Epoch 26
Validation prc-auc = 0.521850
Epoch 27
Validation prc-auc = 0.530112
Epoch 28
Validation prc-auc = 0.543579
Epoch 29
Loss = 2.9023e-01, PNorm = 75.6857, GNorm = 0.5208, lr_0 = 9.6376e-04
Validation prc-auc = 0.539200
Epoch 30
Validation prc-auc = 0.517582
Epoch 31
Validation prc-auc = 0.527662
Epoch 32
Validation prc-auc = 0.522459
Epoch 33
Validation prc-auc = 0.516880
Epoch 34
Loss = 3.4020e-01, PNorm = 76.0932, GNorm = 0.8524, lr_0 = 9.5552e-04
Validation prc-auc = 0.524356
Epoch 35
Validation prc-auc = 0.535882
Epoch 36
Validation prc-auc = 0.532826
Epoch 37
Validation prc-auc = 0.524003
Epoch 38
Validation prc-auc = 0.520204
Epoch 39
Loss = 2.6713e-01, PNorm = 76.5104, GNorm = 3.0011, lr_0 = 9.4735e-04
Validation prc-auc = 0.503601
Epoch 40
Validation prc-auc = 0.502896
Epoch 41
Validation prc-auc = 0.481262
Epoch 42
Validation prc-auc = 0.499485
Epoch 43
Validation prc-auc = 0.505154
Epoch 44
Loss = 2.3314e-01, PNorm = 76.9359, GNorm = 3.2434, lr_0 = 9.3925e-04
Validation prc-auc = 0.489817
Epoch 45
Validation prc-auc = 0.446579
Epoch 46
Validation prc-auc = 0.446642
Epoch 47
Validation prc-auc = 0.481233
Epoch 48
Validation prc-auc = 0.451246
Epoch 49
Loss = 1.3641e-01, PNorm = 77.3581, GNorm = 0.5056, lr_0 = 9.3122e-04
Validation prc-auc = 0.445119
Epoch 50
Validation prc-auc = 0.432012
Epoch 51
Validation prc-auc = 0.392643
Epoch 52
Validation prc-auc = 0.464783
Epoch 53
Validation prc-auc = 0.389544
Epoch 54
Loss = 1.3664e-01, PNorm = 77.7403, GNorm = 3.3587, lr_0 = 9.2326e-04
Validation prc-auc = 0.447265
Epoch 55
Validation prc-auc = 0.453243
Epoch 56
Validation prc-auc = 0.442416
Epoch 57
Validation prc-auc = 0.467621
Epoch 58
Validation prc-auc = 0.466405
Epoch 59
Loss = 8.5001e-02, PNorm = 78.1355, GNorm = 0.7254, lr_0 = 9.1537e-04
Validation prc-auc = 0.388375
Epoch 60
Validation prc-auc = 0.427372
Epoch 61
Validation prc-auc = 0.429398
Epoch 62
Validation prc-auc = 0.418083
Epoch 63
Validation prc-auc = 0.372635
Epoch 64
Loss = 6.5675e-02, PNorm = 78.4948, GNorm = 0.6051, lr_0 = 9.0754e-04
Validation prc-auc = 0.372077
Epoch 65
Validation prc-auc = 0.441347
Epoch 66
Validation prc-auc = 0.440014
Epoch 67
Validation prc-auc = 0.390566
Epoch 68
Validation prc-auc = 0.406118
Epoch 69
Loss = 7.6430e-02, PNorm = 78.8064, GNorm = 0.5279, lr_0 = 8.9978e-04
Validation prc-auc = 0.369896
Epoch 70
Validation prc-auc = 0.368245
Epoch 71
Validation prc-auc = 0.438824
Epoch 72
Validation prc-auc = 0.470509
Epoch 73
Validation prc-auc = 0.466018
Epoch 74
Loss = 4.7372e-02, PNorm = 79.1242, GNorm = 0.7549, lr_0 = 8.9209e-04
Validation prc-auc = 0.412699
Epoch 75
Validation prc-auc = 0.407716
Epoch 76
Validation prc-auc = 0.399837
Epoch 77
Validation prc-auc = 0.368571
Epoch 78
Validation prc-auc = 0.412164
Epoch 79
Loss = 1.3429e-01, PNorm = 79.4865, GNorm = 2.1199, lr_0 = 8.8447e-04
Validation prc-auc = 0.406736
Epoch 80
Validation prc-auc = 0.386881
Epoch 81
Validation prc-auc = 0.444447
Epoch 82
Validation prc-auc = 0.456784
Epoch 83
Validation prc-auc = 0.407978
Epoch 84
Loss = 1.5392e-02, PNorm = 79.8168, GNorm = 0.1908, lr_0 = 8.7691e-04
Validation prc-auc = 0.408717
Epoch 85
Validation prc-auc = 0.405685
Epoch 86
Validation prc-auc = 0.406839
Epoch 87
Validation prc-auc = 0.448461
Epoch 88
Validation prc-auc = 0.449641
Epoch 89
Loss = 1.4712e-02, PNorm = 80.0681, GNorm = 0.2152, lr_0 = 8.6941e-04
Validation prc-auc = 0.440203
Epoch 90
Validation prc-auc = 0.429899
Epoch 91
Validation prc-auc = 0.416414
Epoch 92
Validation prc-auc = 0.379733
Epoch 93
Validation prc-auc = 0.427929
Epoch 94
Loss = 5.0168e-02, PNorm = 80.2501, GNorm = 1.5868, lr_0 = 8.6198e-04
Validation prc-auc = 0.378695
Epoch 95
Validation prc-auc = 0.385719
Epoch 96
Validation prc-auc = 0.389227
Epoch 97
Validation prc-auc = 0.391779
Epoch 98
Validation prc-auc = 0.388378
Epoch 99
Loss = 3.4195e-02, PNorm = 80.4227, GNorm = 0.1829, lr_0 = 8.5461e-04
Validation prc-auc = 0.375535
Epoch 100
Validation prc-auc = 0.368772
Epoch 101
Validation prc-auc = 0.357021
Epoch 102
Validation prc-auc = 0.345668
Epoch 103
Validation prc-auc = 0.395154
Epoch 104
Loss = 1.3387e-02, PNorm = 80.5755, GNorm = 0.4315, lr_0 = 8.4730e-04
Validation prc-auc = 0.415574
Epoch 105
Validation prc-auc = 0.395024
Epoch 106
Validation prc-auc = 0.441342
Epoch 107
Validation prc-auc = 0.401971
Epoch 108
Validation prc-auc = 0.390249
Epoch 109
Loss = 2.6211e-02, PNorm = 80.8052, GNorm = 0.5347, lr_0 = 8.4006e-04
Validation prc-auc = 0.392339
Epoch 110
Validation prc-auc = 0.411237
Epoch 111
Validation prc-auc = 0.419803
Epoch 112
Validation prc-auc = 0.414520
Epoch 113
Validation prc-auc = 0.365493
Epoch 114
Loss = 6.7091e-02, PNorm = 81.0336, GNorm = 0.6354, lr_0 = 8.3288e-04
Validation prc-auc = 0.403980
Epoch 115
Validation prc-auc = 0.318690
Epoch 116
Validation prc-auc = 0.311519
Epoch 117
Validation prc-auc = 0.333750
Epoch 118
Validation prc-auc = 0.387292
Epoch 119
Loss = 1.9745e-02, PNorm = 81.2193, GNorm = 0.5719, lr_0 = 8.2576e-04
Validation prc-auc = 0.385140
Epoch 120
Validation prc-auc = 0.392892
Epoch 121
Validation prc-auc = 0.394733
Epoch 122
Validation prc-auc = 0.390481
Epoch 123
Validation prc-auc = 0.386575
Epoch 124
Loss = 4.8117e-03, PNorm = 81.3839, GNorm = 0.1729, lr_0 = 8.1870e-04
Validation prc-auc = 0.388771
Epoch 125
Validation prc-auc = 0.399615
Epoch 126
Validation prc-auc = 0.398724
Epoch 127
Validation prc-auc = 0.395233
Epoch 128
Validation prc-auc = 0.394075
Epoch 129
Loss = 2.6898e-03, PNorm = 81.4818, GNorm = 0.1697, lr_0 = 8.1170e-04
Validation prc-auc = 0.385849
Epoch 130
Validation prc-auc = 0.385158
Epoch 131
Validation prc-auc = 0.384487
Epoch 132
Validation prc-auc = 0.434613
Epoch 133
Validation prc-auc = 0.434672
Epoch 134
Loss = 9.6068e-04, PNorm = 81.5496, GNorm = 0.0200, lr_0 = 8.0476e-04
Validation prc-auc = 0.461550
Epoch 135
Validation prc-auc = 0.461754
Epoch 136
Validation prc-auc = 0.461186
Epoch 137
Validation prc-auc = 0.461176
Epoch 138
Validation prc-auc = 0.461526
Epoch 139
Loss = 1.0532e-02, PNorm = 81.5913, GNorm = 0.8577, lr_0 = 7.9788e-04
Validation prc-auc = 0.468693
Epoch 140
Validation prc-auc = 0.462911
Epoch 141
Validation prc-auc = 0.470932
Epoch 142
Validation prc-auc = 0.391246
Epoch 143
Validation prc-auc = 0.393126
Epoch 144
Loss = 3.6599e-04, PNorm = 81.6471, GNorm = 0.0103, lr_0 = 7.9106e-04
Validation prc-auc = 0.396752
Epoch 145
Validation prc-auc = 0.395496
Epoch 146
Validation prc-auc = 0.381024
Epoch 147
Validation prc-auc = 0.378845
Epoch 148
Validation prc-auc = 0.388887
Epoch 149
Loss = 3.5075e-02, PNorm = 81.7113, GNorm = 0.0142, lr_0 = 7.8430e-04
Validation prc-auc = 0.390283
Epoch 150
Validation prc-auc = 0.386029
Epoch 151
Validation prc-auc = 0.435132
Epoch 152
Validation prc-auc = 0.430169
Epoch 153
Validation prc-auc = 0.411463
Epoch 154
Loss = 2.5973e-02, PNorm = 81.8082, GNorm = 2.3126, lr_0 = 7.7759e-04
Validation prc-auc = 0.370759
Epoch 155
Validation prc-auc = 0.382248
Epoch 156
Validation prc-auc = 0.389098
Epoch 157
Validation prc-auc = 0.397152
Epoch 158
Validation prc-auc = 0.400332
Epoch 159
Loss = 3.6041e-02, PNorm = 81.9228, GNorm = 0.7792, lr_0 = 7.7095e-04
Validation prc-auc = 0.392812
Epoch 160
Validation prc-auc = 0.378895
Epoch 161
Validation prc-auc = 0.368670
Epoch 162
Validation prc-auc = 0.330232
Epoch 163
Validation prc-auc = 0.368133
Epoch 164
Loss = 3.4077e-03, PNorm = 82.0513, GNorm = 0.2586, lr_0 = 7.6436e-04
Validation prc-auc = 0.376803
Epoch 165
Validation prc-auc = 0.376331
Epoch 166
Validation prc-auc = 0.380715
Epoch 167
Validation prc-auc = 0.379993
Epoch 168
Validation prc-auc = 0.377484
Epoch 169
Loss = 4.4878e-03, PNorm = 82.1611, GNorm = 0.0841, lr_0 = 7.5782e-04
Validation prc-auc = 0.377001
Epoch 170
Validation prc-auc = 0.377316
Epoch 171
Validation prc-auc = 0.376026
Epoch 172
Validation prc-auc = 0.378701
Epoch 173
Validation prc-auc = 0.379362
Epoch 174
Loss = 6.2231e-04, PNorm = 82.2418, GNorm = 0.0156, lr_0 = 7.5134e-04
Validation prc-auc = 0.388185
Epoch 175
Validation prc-auc = 0.382593
Epoch 176
Validation prc-auc = 0.372886
Epoch 177
Validation prc-auc = 0.372203
Epoch 178
Validation prc-auc = 0.368380
Epoch 179
Loss = 3.3432e-03, PNorm = 82.3040, GNorm = 0.0784, lr_0 = 7.4492e-04
Validation prc-auc = 0.355194
Epoch 180
Validation prc-auc = 0.407701
Epoch 181
Validation prc-auc = 0.406304
Epoch 182
Validation prc-auc = 0.406773
Epoch 183
Validation prc-auc = 0.406653
Epoch 184
Loss = 5.2778e-04, PNorm = 82.3422, GNorm = 0.0032, lr_0 = 7.3855e-04
Validation prc-auc = 0.406640
Epoch 185
Validation prc-auc = 0.406893
Epoch 186
Validation prc-auc = 0.407704
Epoch 187
Validation prc-auc = 0.413458
Epoch 188
Validation prc-auc = 0.414799
Epoch 189
Loss = 6.5285e-04, PNorm = 82.3635, GNorm = 0.0481, lr_0 = 7.3224e-04
Validation prc-auc = 0.370740
Epoch 190
Validation prc-auc = 0.442901
Epoch 191
Validation prc-auc = 0.433052
Epoch 192
Validation prc-auc = 0.459182
Epoch 193
Validation prc-auc = 0.387858
Epoch 194
Loss = 1.9750e-03, PNorm = 82.3992, GNorm = 0.1659, lr_0 = 7.2598e-04
Validation prc-auc = 0.381531
Epoch 195
Validation prc-auc = 0.388462
Epoch 196
Validation prc-auc = 0.376122
Epoch 197
Validation prc-auc = 0.375010
Epoch 198
Validation prc-auc = 0.471544
Epoch 199
Loss = 9.5686e-02, PNorm = 82.5037, GNorm = 5.7535, lr_0 = 7.1977e-04
Validation prc-auc = 0.403208
Epoch 200
Validation prc-auc = 0.408707
Epoch 201
Validation prc-auc = 0.405258
Epoch 202
Validation prc-auc = 0.404602
Epoch 203
Validation prc-auc = 0.367908
Epoch 204
Loss = 1.5215e-02, PNorm = 82.7810, GNorm = 0.1117, lr_0 = 7.1362e-04
Validation prc-auc = 0.341298
Epoch 205
Validation prc-auc = 0.322312
Epoch 206
Validation prc-auc = 0.302367
Epoch 207
Validation prc-auc = 0.286895
Epoch 208
Validation prc-auc = 0.276654
Epoch 209
Loss = 1.7756e-02, PNorm = 83.0638, GNorm = 0.1393, lr_0 = 7.0752e-04
Validation prc-auc = 0.294957
Epoch 210
Validation prc-auc = 0.303023
Epoch 211
Validation prc-auc = 0.306064
Epoch 212
Validation prc-auc = 0.357011
Epoch 213
Validation prc-auc = 0.370779
Epoch 214
Loss = 5.9008e-03, PNorm = 83.2577, GNorm = 0.1151, lr_0 = 7.0147e-04
Validation prc-auc = 0.365477
Epoch 215
Validation prc-auc = 0.357604
Epoch 216
Validation prc-auc = 0.352875
Epoch 217
Validation prc-auc = 0.360403
Epoch 218
Validation prc-auc = 0.375433
Epoch 219
Loss = 3.8994e-03, PNorm = 83.3887, GNorm = 0.3579, lr_0 = 6.9548e-04
Validation prc-auc = 0.374961
Epoch 220
Validation prc-auc = 0.368786
Epoch 221
Validation prc-auc = 0.359794
Epoch 222
Validation prc-auc = 0.360047
Epoch 223
Validation prc-auc = 0.359926
Epoch 224
Loss = 1.7928e-03, PNorm = 83.4836, GNorm = 0.0744, lr_0 = 6.8953e-04
Validation prc-auc = 0.340176
Epoch 225
Validation prc-auc = 0.340784
Epoch 226
Validation prc-auc = 0.334741
Epoch 227
Validation prc-auc = 0.334548
Epoch 228
Validation prc-auc = 0.334745
Epoch 229
Loss = 9.3621e-04, PNorm = 83.5421, GNorm = 0.0687, lr_0 = 6.8364e-04
Validation prc-auc = 0.340912
Epoch 230
Validation prc-auc = 0.341248
Epoch 231
Validation prc-auc = 0.351128
Epoch 232
Validation prc-auc = 0.371670
Epoch 233
Validation prc-auc = 0.366250
Epoch 234
Loss = 2.3833e-03, PNorm = 83.5806, GNorm = 0.1055, lr_0 = 6.7779e-04
Validation prc-auc = 0.370053
Epoch 235
Validation prc-auc = 0.371422
Epoch 236
Validation prc-auc = 0.332489
Epoch 237
Validation prc-auc = 0.335513
Epoch 238
Validation prc-auc = 0.333075
Epoch 239
Loss = 9.2027e-03, PNorm = 83.6297, GNorm = 0.5222, lr_0 = 6.7200e-04
Validation prc-auc = 0.332924
Epoch 240
Validation prc-auc = 0.314975
Epoch 241
Validation prc-auc = 0.315968
Epoch 242
Validation prc-auc = 0.315890
Epoch 243
Validation prc-auc = 0.315547
Epoch 244
Loss = 1.2140e-03, PNorm = 83.6811, GNorm = 0.0440, lr_0 = 6.6625e-04
Validation prc-auc = 0.315420
Epoch 245
Validation prc-auc = 0.315077
Epoch 246
Validation prc-auc = 0.315232
Epoch 247
Validation prc-auc = 0.308576
Epoch 248
Validation prc-auc = 0.308309
Epoch 249
Loss = 4.6623e-04, PNorm = 83.7134, GNorm = 0.0106, lr_0 = 6.6056e-04
Validation prc-auc = 0.308145
Epoch 250
Validation prc-auc = 0.307669
Epoch 251
Validation prc-auc = 0.300869
Epoch 252
Validation prc-auc = 0.300641
Epoch 253
Validation prc-auc = 0.300353
Epoch 254
Loss = 1.4722e-04, PNorm = 83.7320, GNorm = 0.0027, lr_0 = 6.5491e-04
Validation prc-auc = 0.300424
Epoch 255
Validation prc-auc = 0.300424
Epoch 256
Validation prc-auc = 0.300497
Epoch 257
Validation prc-auc = 0.300497
Epoch 258
Validation prc-auc = 0.300455
Epoch 259
Loss = 1.5551e-04, PNorm = 83.7424, GNorm = 0.0021, lr_0 = 6.4931e-04
Validation prc-auc = 0.300529
Epoch 260
Validation prc-auc = 0.300738
Epoch 261
Validation prc-auc = 0.301251
Epoch 262
Validation prc-auc = 0.301251
Epoch 263
Validation prc-auc = 0.301125
Epoch 264
Loss = 2.0615e-04, PNorm = 83.7501, GNorm = 0.0056, lr_0 = 6.4376e-04
Validation prc-auc = 0.301125
Epoch 265
Validation prc-auc = 0.301198
Epoch 266
Validation prc-auc = 0.307865
Epoch 267
Validation prc-auc = 0.307865
Epoch 268
Validation prc-auc = 0.308012
Epoch 269
Loss = 1.6108e-04, PNorm = 83.7565, GNorm = 0.0063, lr_0 = 6.3826e-04
Validation prc-auc = 0.308012
Epoch 270
Validation prc-auc = 0.308012
Epoch 271
Validation prc-auc = 0.308101
Epoch 272
Validation prc-auc = 0.308012
Epoch 273
Validation prc-auc = 0.307935
Epoch 274
Loss = 1.0879e-04, PNorm = 83.7617, GNorm = 0.0014, lr_0 = 6.3280e-04
Validation prc-auc = 0.307935
Epoch 275
Validation prc-auc = 0.307935
Epoch 276
Validation prc-auc = 0.307860
Epoch 277
Validation prc-auc = 0.307985
Epoch 278
Validation prc-auc = 0.307728
Epoch 279
Loss = 8.5597e-05, PNorm = 83.7664, GNorm = 0.0020, lr_0 = 6.2739e-04
Validation prc-auc = 0.307728
Epoch 280
Validation prc-auc = 0.307728
Epoch 281
Validation prc-auc = 0.307801
Epoch 282
Validation prc-auc = 0.307623
Epoch 283
Validation prc-auc = 0.307623
Epoch 284
Loss = 1.0743e-04, PNorm = 83.7714, GNorm = 0.0032, lr_0 = 6.2203e-04
Validation prc-auc = 0.307497
Epoch 285
Validation prc-auc = 0.307497
Epoch 286
Validation prc-auc = 0.307563
Epoch 287
Validation prc-auc = 0.307720
Epoch 288
Validation prc-auc = 0.307720
Epoch 289
Loss = 6.5645e-05, PNorm = 83.7762, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.307646
Epoch 290
Validation prc-auc = 0.307646
Epoch 291
Validation prc-auc = 0.307646
Epoch 292
Validation prc-auc = 0.307646
Epoch 293
Validation prc-auc = 0.307646
Epoch 294
Loss = 1.2612e-04, PNorm = 83.7811, GNorm = 0.0020, lr_0 = 6.1144e-04
Validation prc-auc = 0.307647
Epoch 295
Validation prc-auc = 0.307565
Epoch 296
Validation prc-auc = 0.307326
Epoch 297
Validation prc-auc = 0.307402
Epoch 298
Validation prc-auc = 0.307402
Epoch 299
Loss = 8.0648e-05, PNorm = 83.7868, GNorm = 0.0026, lr_0 = 6.0621e-04
Validation prc-auc = 0.307231
Model 0 best validation prc-auc = 0.543579 on epoch 28
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.606647
Ensemble test prc-auc = 0.606647
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.250702
Epoch 1
Validation prc-auc = 0.125962
Epoch 2
Validation prc-auc = 0.220763
Epoch 3
Validation prc-auc = 0.287086
Epoch 4
Loss = 6.7467e-01, PNorm = 73.7848, GNorm = 0.2738, lr_0 = 6.5000e-04
Validation prc-auc = 0.287912
Epoch 5
Validation prc-auc = 0.359479
Epoch 6
Validation prc-auc = 0.383855
Epoch 7
Validation prc-auc = 0.347131
Epoch 8
Validation prc-auc = 0.322453
Epoch 9
Loss = 6.1278e-01, PNorm = 74.0620, GNorm = 0.5359, lr_0 = 9.9743e-04
Validation prc-auc = 0.206940
Epoch 10
Validation prc-auc = 0.378666
Epoch 11
Validation prc-auc = 0.502540
Epoch 12
Validation prc-auc = 0.483826
Epoch 13
Validation prc-auc = 0.456638
Epoch 14
Loss = 4.7352e-01, PNorm = 74.4666, GNorm = 0.4451, lr_0 = 9.8890e-04
Validation prc-auc = 0.411064
Epoch 15
Validation prc-auc = 0.481991
Epoch 16
Validation prc-auc = 0.516750
Epoch 17
Validation prc-auc = 0.508176
Epoch 18
Validation prc-auc = 0.492353
Epoch 19
Loss = 4.2090e-01, PNorm = 74.9197, GNorm = 0.8578, lr_0 = 9.8045e-04
Validation prc-auc = 0.527601
Epoch 20
Validation prc-auc = 0.531803
Epoch 21
Validation prc-auc = 0.532660
Epoch 22
Validation prc-auc = 0.523457
Epoch 23
Validation prc-auc = 0.543184
Epoch 24
Loss = 3.2913e-01, PNorm = 75.3796, GNorm = 1.3644, lr_0 = 9.7207e-04
Validation prc-auc = 0.535505
Epoch 25
Validation prc-auc = 0.525093
Epoch 26
Validation prc-auc = 0.532848
Epoch 27
Validation prc-auc = 0.489706
Epoch 28
Validation prc-auc = 0.522038
Epoch 29
Loss = 3.2715e-01, PNorm = 75.8411, GNorm = 2.5314, lr_0 = 9.6376e-04
Validation prc-auc = 0.504408
Epoch 30
Validation prc-auc = 0.478747
Epoch 31
Validation prc-auc = 0.446789
Epoch 32
Validation prc-auc = 0.481362
Epoch 33
Validation prc-auc = 0.456203
Epoch 34
Loss = 1.9420e-01, PNorm = 76.3112, GNorm = 0.5793, lr_0 = 9.5552e-04
Validation prc-auc = 0.443817
Epoch 35
Validation prc-auc = 0.437290
Epoch 36
Validation prc-auc = 0.394434
Epoch 37
Validation prc-auc = 0.390004
Epoch 38
Validation prc-auc = 0.375611
Epoch 39
Loss = 2.1933e-01, PNorm = 76.7458, GNorm = 2.0741, lr_0 = 9.4735e-04
Validation prc-auc = 0.382351
Epoch 40
Validation prc-auc = 0.387736
Epoch 41
Validation prc-auc = 0.473744
Epoch 42
Validation prc-auc = 0.432632
Epoch 43
Validation prc-auc = 0.398326
Epoch 44
Loss = 1.6314e-01, PNorm = 77.1959, GNorm = 1.3193, lr_0 = 9.3925e-04
Validation prc-auc = 0.424594
Epoch 45
Validation prc-auc = 0.427893
Epoch 46
Validation prc-auc = 0.439534
Epoch 47
Validation prc-auc = 0.432671
Epoch 48
Validation prc-auc = 0.412438
Epoch 49
Loss = 2.3728e-01, PNorm = 77.5840, GNorm = 4.3891, lr_0 = 9.3122e-04
Validation prc-auc = 0.438368
Epoch 50
Validation prc-auc = 0.416347
Epoch 51
Validation prc-auc = 0.374066
Epoch 52
Validation prc-auc = 0.375293
Epoch 53
Validation prc-auc = 0.452507
Epoch 54
Loss = 1.1005e-01, PNorm = 77.9218, GNorm = 0.9793, lr_0 = 9.2326e-04
Validation prc-auc = 0.464123
Epoch 55
Validation prc-auc = 0.416719
Epoch 56
Validation prc-auc = 0.377739
Epoch 57
Validation prc-auc = 0.379267
Epoch 58
Validation prc-auc = 0.367443
Epoch 59
Loss = 5.2968e-02, PNorm = 78.3021, GNorm = 0.7235, lr_0 = 9.1537e-04
Validation prc-auc = 0.350333
Epoch 60
Validation prc-auc = 0.403525
Epoch 61
Validation prc-auc = 0.430780
Epoch 62
Validation prc-auc = 0.403301
Epoch 63
Validation prc-auc = 0.427310
Epoch 64
Loss = 4.8109e-02, PNorm = 78.6337, GNorm = 1.7422, lr_0 = 9.0754e-04
Validation prc-auc = 0.387616
Epoch 65
Validation prc-auc = 0.388133
Epoch 66
Validation prc-auc = 0.434638
Epoch 67
Validation prc-auc = 0.385909
Epoch 68
Validation prc-auc = 0.376492
Epoch 69
Loss = 4.9762e-02, PNorm = 78.8838, GNorm = 0.3058, lr_0 = 8.9978e-04
Validation prc-auc = 0.381136
Epoch 70
Validation prc-auc = 0.378966
Epoch 71
Validation prc-auc = 0.377668
Epoch 72
Validation prc-auc = 0.377317
Epoch 73
Validation prc-auc = 0.383995
Epoch 74
Loss = 3.5337e-02, PNorm = 79.0900, GNorm = 0.9189, lr_0 = 8.9209e-04
Validation prc-auc = 0.382958
Epoch 75
Validation prc-auc = 0.383383
Epoch 76
Validation prc-auc = 0.422197
Epoch 77
Validation prc-auc = 0.351013
Epoch 78
Validation prc-auc = 0.395206
Epoch 79
Loss = 3.2074e-02, PNorm = 79.2673, GNorm = 0.8345, lr_0 = 8.8447e-04
Validation prc-auc = 0.359336
Epoch 80
Validation prc-auc = 0.381305
Epoch 81
Validation prc-auc = 0.382962
Epoch 82
Validation prc-auc = 0.370795
Epoch 83
Validation prc-auc = 0.379134
Epoch 84
Loss = 3.1498e-02, PNorm = 79.4612, GNorm = 0.6463, lr_0 = 8.7691e-04
Validation prc-auc = 0.396320
Epoch 85
Validation prc-auc = 0.435156
Epoch 86
Validation prc-auc = 0.371156
Epoch 87
Validation prc-auc = 0.364837
Epoch 88
Validation prc-auc = 0.358236
Epoch 89
Loss = 6.2523e-02, PNorm = 79.6960, GNorm = 0.4198, lr_0 = 8.6941e-04
Validation prc-auc = 0.378924
Epoch 90
Validation prc-auc = 0.394379
Epoch 91
Validation prc-auc = 0.394071
Epoch 92
Validation prc-auc = 0.434626
Epoch 93
Validation prc-auc = 0.434408
Epoch 94
Loss = 1.5550e-02, PNorm = 79.9525, GNorm = 0.5318, lr_0 = 8.6198e-04
Validation prc-auc = 0.441861
Epoch 95
Validation prc-auc = 0.391446
Epoch 96
Validation prc-auc = 0.390240
Epoch 97
Validation prc-auc = 0.389670
Epoch 98
Validation prc-auc = 0.390075
Epoch 99
Loss = 4.4457e-02, PNorm = 80.1586, GNorm = 0.6727, lr_0 = 8.5461e-04
Validation prc-auc = 0.383373
Epoch 100
Validation prc-auc = 0.373944
Epoch 101
Validation prc-auc = 0.366824
Epoch 102
Validation prc-auc = 0.353424
Epoch 103
Validation prc-auc = 0.340449
Epoch 104
Loss = 3.3744e-03, PNorm = 80.2850, GNorm = 0.1059, lr_0 = 8.4730e-04
Validation prc-auc = 0.346310
Epoch 105
Validation prc-auc = 0.349964
Epoch 106
Validation prc-auc = 0.350330
Epoch 107
Validation prc-auc = 0.347896
Epoch 108
Validation prc-auc = 0.341659
Epoch 109
Loss = 1.3577e-02, PNorm = 80.3761, GNorm = 0.1125, lr_0 = 8.4006e-04
Validation prc-auc = 0.405014
Epoch 110
Validation prc-auc = 0.407970
Epoch 111
Validation prc-auc = 0.413458
Epoch 112
Validation prc-auc = 0.418079
Epoch 113
Validation prc-auc = 0.417966
Epoch 114
Loss = 1.9293e-02, PNorm = 80.4555, GNorm = 0.0618, lr_0 = 8.3288e-04
Validation prc-auc = 0.369262
Epoch 115
Validation prc-auc = 0.359821
Epoch 116
Validation prc-auc = 0.363217
Epoch 117
Validation prc-auc = 0.366562
Epoch 118
Validation prc-auc = 0.359990
Epoch 119
Loss = 5.1987e-03, PNorm = 80.5547, GNorm = 0.1608, lr_0 = 8.2576e-04
Validation prc-auc = 0.365651
Epoch 120
Validation prc-auc = 0.363138
Epoch 121
Validation prc-auc = 0.361732
Epoch 122
Validation prc-auc = 0.354992
Epoch 123
Validation prc-auc = 0.349978
Epoch 124
Loss = 1.6065e-03, PNorm = 80.6558, GNorm = 0.0955, lr_0 = 8.1870e-04
Validation prc-auc = 0.348699
Epoch 125
Validation prc-auc = 0.336198
Epoch 126
Validation prc-auc = 0.337048
Epoch 127
Validation prc-auc = 0.334219
Epoch 128
Validation prc-auc = 0.334922
Epoch 129
Loss = 1.0110e-03, PNorm = 80.7274, GNorm = 0.0201, lr_0 = 8.1170e-04
Validation prc-auc = 0.343943
Epoch 130
Validation prc-auc = 0.343933
Epoch 131
Validation prc-auc = 0.346947
Epoch 132
Validation prc-auc = 0.346664
Epoch 133
Validation prc-auc = 0.343539
Epoch 134
Loss = 6.9101e-04, PNorm = 80.7751, GNorm = 0.0289, lr_0 = 8.0476e-04
Validation prc-auc = 0.340432
Epoch 135
Validation prc-auc = 0.340157
Epoch 136
Validation prc-auc = 0.333447
Epoch 137
Validation prc-auc = 0.336314
Epoch 138
Validation prc-auc = 0.336432
Epoch 139
Loss = 1.8417e-04, PNorm = 80.8038, GNorm = 0.0104, lr_0 = 7.9788e-04
Validation prc-auc = 0.339276
Epoch 140
Validation prc-auc = 0.331101
Epoch 141
Validation prc-auc = 0.327043
Epoch 142
Validation prc-auc = 0.325404
Epoch 143
Validation prc-auc = 0.325679
Epoch 144
Loss = 4.4529e-04, PNorm = 80.8210, GNorm = 0.0251, lr_0 = 7.9106e-04
Validation prc-auc = 0.326017
Epoch 145
Validation prc-auc = 0.324603
Epoch 146
Validation prc-auc = 0.324603
Epoch 147
Validation prc-auc = 0.324284
Epoch 148
Validation prc-auc = 0.324238
Epoch 149
Loss = 6.9188e-04, PNorm = 80.8364, GNorm = 0.0943, lr_0 = 7.8430e-04
Validation prc-auc = 0.324970
Epoch 150
Validation prc-auc = 0.326822
Epoch 151
Validation prc-auc = 0.336584
Epoch 152
Validation prc-auc = 0.336678
Epoch 153
Validation prc-auc = 0.336979
Epoch 154
Loss = 1.6862e-04, PNorm = 80.8477, GNorm = 0.0081, lr_0 = 7.7759e-04
Validation prc-auc = 0.337069
Epoch 155
Validation prc-auc = 0.343123
Epoch 156
Validation prc-auc = 0.343051
Epoch 157
Validation prc-auc = 0.343051
Epoch 158
Validation prc-auc = 0.342870
Epoch 159
Loss = 7.8981e-05, PNorm = 80.8541, GNorm = 0.0045, lr_0 = 7.7095e-04
Validation prc-auc = 0.342800
Epoch 160
Validation prc-auc = 0.342713
Epoch 161
Validation prc-auc = 0.342528
Epoch 162
Validation prc-auc = 0.344543
Epoch 163
Validation prc-auc = 0.344749
Epoch 164
Loss = 8.3376e-05, PNorm = 80.8588, GNorm = 0.0015, lr_0 = 7.6436e-04
Validation prc-auc = 0.344749
Epoch 165
Validation prc-auc = 0.344749
Epoch 166
Validation prc-auc = 0.344749
Epoch 167
Validation prc-auc = 0.338995
Epoch 168
Validation prc-auc = 0.338862
Epoch 169
Loss = 6.8100e-05, PNorm = 80.8623, GNorm = 0.0023, lr_0 = 7.5782e-04
Validation prc-auc = 0.327751
Epoch 170
Validation prc-auc = 0.339042
Epoch 171
Validation prc-auc = 0.339446
Epoch 172
Validation prc-auc = 0.339316
Epoch 173
Validation prc-auc = 0.339204
Epoch 174
Loss = 1.5214e-04, PNorm = 80.8677, GNorm = 0.0076, lr_0 = 7.5134e-04
Validation prc-auc = 0.339204
Epoch 175
Validation prc-auc = 0.339204
Epoch 176
Validation prc-auc = 0.339204
Epoch 177
Validation prc-auc = 0.339063
Epoch 178
Validation prc-auc = 0.339063
Epoch 179
Loss = 1.0110e-04, PNorm = 80.8737, GNorm = 0.0023, lr_0 = 7.4492e-04
Validation prc-auc = 0.338836
Epoch 180
Validation prc-auc = 0.338835
Epoch 181
Validation prc-auc = 0.338702
Epoch 182
Validation prc-auc = 0.338702
Epoch 183
Validation prc-auc = 0.338549
Epoch 184
Loss = 8.5316e-05, PNorm = 80.8785, GNorm = 0.0062, lr_0 = 7.3855e-04
Validation prc-auc = 0.338420
Epoch 185
Validation prc-auc = 0.338463
Epoch 186
Validation prc-auc = 0.338376
Epoch 187
Validation prc-auc = 0.338205
Epoch 188
Validation prc-auc = 0.338205
Epoch 189
Loss = 9.0149e-05, PNorm = 80.8829, GNorm = 0.0017, lr_0 = 7.3224e-04
Validation prc-auc = 0.338291
Epoch 190
Validation prc-auc = 0.338291
Epoch 191
Validation prc-auc = 0.338291
Epoch 192
Validation prc-auc = 0.338275
Epoch 193
Validation prc-auc = 0.338598
Epoch 194
Loss = 8.2673e-05, PNorm = 80.8869, GNorm = 0.0027, lr_0 = 7.2598e-04
Validation prc-auc = 0.338687
Epoch 195
Validation prc-auc = 0.338771
Epoch 196
Validation prc-auc = 0.339062
Epoch 197
Validation prc-auc = 0.339062
Epoch 198
Validation prc-auc = 0.339424
Epoch 199
Loss = 6.3369e-05, PNorm = 80.8908, GNorm = 0.0013, lr_0 = 7.1977e-04
Validation prc-auc = 0.339355
Epoch 200
Validation prc-auc = 0.339355
Epoch 201
Validation prc-auc = 0.339355
Epoch 202
Validation prc-auc = 0.339355
Epoch 203
Validation prc-auc = 0.339355
Epoch 204
Loss = 1.0625e-04, PNorm = 80.8943, GNorm = 0.0021, lr_0 = 7.1362e-04
Validation prc-auc = 0.339355
Epoch 205
Validation prc-auc = 0.339355
Epoch 206
Validation prc-auc = 0.339222
Epoch 207
Validation prc-auc = 0.339222
Epoch 208
Validation prc-auc = 0.339222
Epoch 209
Loss = 3.3315e-05, PNorm = 80.8973, GNorm = 0.0020, lr_0 = 7.0752e-04
Validation prc-auc = 0.339222
Epoch 210
Validation prc-auc = 0.339005
Epoch 211
Validation prc-auc = 0.339005
Epoch 212
Validation prc-auc = 0.339005
Epoch 213
Validation prc-auc = 0.339005
Epoch 214
Loss = 6.8825e-05, PNorm = 80.9000, GNorm = 0.0024, lr_0 = 7.0147e-04
Validation prc-auc = 0.340929
Epoch 215
Validation prc-auc = 0.340929
Epoch 216
Validation prc-auc = 0.340929
Epoch 217
Validation prc-auc = 0.341058
Epoch 218
Validation prc-auc = 0.341147
Epoch 219
Loss = 4.2887e-05, PNorm = 80.9028, GNorm = 0.0013, lr_0 = 6.9548e-04
Validation prc-auc = 0.341147
Epoch 220
Validation prc-auc = 0.341018
Epoch 221
Validation prc-auc = 0.341018
Epoch 222
Validation prc-auc = 0.341018
Epoch 223
Validation prc-auc = 0.340929
Epoch 224
Loss = 6.6498e-05, PNorm = 80.9053, GNorm = 0.0011, lr_0 = 6.8953e-04
Validation prc-auc = 0.340929
Epoch 225
Validation prc-auc = 0.340929
Epoch 226
Validation prc-auc = 0.340772
Epoch 227
Validation prc-auc = 0.340772
Epoch 228
Validation prc-auc = 0.340772
Epoch 229
Loss = 3.1616e-05, PNorm = 80.9079, GNorm = 0.0008, lr_0 = 6.8364e-04
Validation prc-auc = 0.340929
Epoch 230
Validation prc-auc = 0.340929
Epoch 231
Validation prc-auc = 0.340929
Epoch 232
Validation prc-auc = 0.340929
Epoch 233
Validation prc-auc = 0.340929
Epoch 234
Loss = 3.3191e-05, PNorm = 80.9104, GNorm = 0.0011, lr_0 = 6.7779e-04
Validation prc-auc = 0.340929
Epoch 235
Validation prc-auc = 0.340929
Epoch 236
Validation prc-auc = 0.340929
Epoch 237
Validation prc-auc = 0.340843
Epoch 238
Validation prc-auc = 0.340843
Epoch 239
Loss = 3.0554e-05, PNorm = 80.9128, GNorm = 0.0009, lr_0 = 6.7200e-04
Validation prc-auc = 0.340843
Epoch 240
Validation prc-auc = 0.340843
Epoch 241
Validation prc-auc = 0.340843
Epoch 242
Validation prc-auc = 0.340843
Epoch 243
Validation prc-auc = 0.340843
Epoch 244
Loss = 4.9379e-05, PNorm = 80.9153, GNorm = 0.0030, lr_0 = 6.6625e-04
Validation prc-auc = 0.340972
Epoch 245
Validation prc-auc = 0.340972
Epoch 246
Validation prc-auc = 0.341135
Epoch 247
Validation prc-auc = 0.341135
Epoch 248
Validation prc-auc = 0.341135
Epoch 249
Loss = 3.0886e-05, PNorm = 80.9177, GNorm = 0.0007, lr_0 = 6.6056e-04
Validation prc-auc = 0.341135
Epoch 250
Validation prc-auc = 0.341135
Epoch 251
Validation prc-auc = 0.341135
Epoch 252
Validation prc-auc = 0.341135
Epoch 253
Validation prc-auc = 0.340972
Epoch 254
Loss = 3.9634e-05, PNorm = 80.9202, GNorm = 0.0010, lr_0 = 6.5491e-04
Validation prc-auc = 0.340972
Epoch 255
Validation prc-auc = 0.340929
Epoch 256
Validation prc-auc = 0.340804
Epoch 257
Validation prc-auc = 0.340804
Epoch 258
Validation prc-auc = 0.340804
Epoch 259
Loss = 2.3965e-05, PNorm = 80.9227, GNorm = 0.0009, lr_0 = 6.4931e-04
Validation prc-auc = 0.340804
Epoch 260
Validation prc-auc = 0.340717
Epoch 261
Validation prc-auc = 0.340649
Epoch 262
Validation prc-auc = 0.340649
Epoch 263
Validation prc-auc = 0.340527
Epoch 264
Loss = 2.3600e-05, PNorm = 80.9250, GNorm = 0.0009, lr_0 = 6.4376e-04
Validation prc-auc = 0.340527
Epoch 265
Validation prc-auc = 0.340527
Epoch 266
Validation prc-auc = 0.340527
Epoch 267
Validation prc-auc = 0.340527
Epoch 268
Validation prc-auc = 0.340527
Epoch 269
Loss = 3.2605e-05, PNorm = 80.9273, GNorm = 0.0006, lr_0 = 6.3826e-04
Validation prc-auc = 0.340649
Epoch 270
Validation prc-auc = 0.340649
Epoch 271
Validation prc-auc = 0.340527
Epoch 272
Validation prc-auc = 0.340527
Epoch 273
Validation prc-auc = 0.340527
Epoch 274
Loss = 4.0138e-05, PNorm = 80.9297, GNorm = 0.0019, lr_0 = 6.3280e-04
Validation prc-auc = 0.340527
Epoch 275
Validation prc-auc = 0.340527
Epoch 276
Validation prc-auc = 0.340527
Epoch 277
Validation prc-auc = 0.340527
Epoch 278
Validation prc-auc = 0.340649
Epoch 279
Loss = 2.9300e-05, PNorm = 80.9321, GNorm = 0.0007, lr_0 = 6.2739e-04
Validation prc-auc = 0.340649
Epoch 280
Validation prc-auc = 0.340649
Epoch 281
Validation prc-auc = 0.338811
Epoch 282
Validation prc-auc = 0.338811
Epoch 283
Validation prc-auc = 0.338811
Epoch 284
Loss = 4.3679e-05, PNorm = 80.9343, GNorm = 0.0029, lr_0 = 6.2203e-04
Validation prc-auc = 0.338974
Epoch 285
Validation prc-auc = 0.339099
Epoch 286
Validation prc-auc = 0.341112
Epoch 287
Validation prc-auc = 0.341112
Epoch 288
Validation prc-auc = 0.341112
Epoch 289
Loss = 2.2198e-05, PNorm = 80.9366, GNorm = 0.0013, lr_0 = 6.1671e-04
Validation prc-auc = 0.341112
Epoch 290
Validation prc-auc = 0.341241
Epoch 291
Validation prc-auc = 0.341112
Epoch 292
Validation prc-auc = 0.341112
Epoch 293
Validation prc-auc = 0.341112
Epoch 294
Loss = 3.2985e-05, PNorm = 80.9390, GNorm = 0.0014, lr_0 = 6.1144e-04
Validation prc-auc = 0.341112
Epoch 295
Validation prc-auc = 0.341045
Epoch 296
Validation prc-auc = 0.341045
Epoch 297
Validation prc-auc = 0.341045
Epoch 298
Validation prc-auc = 0.341045
Epoch 299
Loss = 3.2264e-05, PNorm = 80.9415, GNorm = 0.0023, lr_0 = 6.0621e-04
Validation prc-auc = 0.341044
Model 0 best validation prc-auc = 0.543184 on epoch 23
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.612355
Ensemble test prc-auc = 0.612355
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.585806
	Seed 1 ==> test prc-auc = 0.586841
	Seed 2 ==> test prc-auc = 0.533971
	Seed 3 ==> test prc-auc = 0.524572
	Seed 4 ==> test prc-auc = 0.604060
	Seed 5 ==> test prc-auc = 0.435849
	Seed 6 ==> test prc-auc = 0.623388
	Seed 7 ==> test prc-auc = 0.499300
	Seed 8 ==> test prc-auc = 0.606647
	Seed 9 ==> test prc-auc = 0.612355
Overall test prc-auc = 0.561279 +/- 0.057686
Elapsed time = 0:06:23
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 4,
 'device': device(type='cuda', index=1),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': None,
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1700,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1700,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': None,
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': None,
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': False,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.120022
Epoch 1
Validation prc-auc = 0.172599
Epoch 2
Validation prc-auc = 0.241461
Epoch 3
Validation prc-auc = 0.289820
Epoch 4
Loss = 6.4900e-01, PNorm = 73.7936, GNorm = 0.4816, lr_0 = 6.5000e-04
Validation prc-auc = 0.300016
Epoch 5
Validation prc-auc = 0.146647
Epoch 6
Validation prc-auc = 0.195022
Epoch 7
Validation prc-auc = 0.445319
Epoch 8
Validation prc-auc = 0.358320
Epoch 9
Loss = 5.5145e-01, PNorm = 74.0698, GNorm = 0.5907, lr_0 = 9.9743e-04
Validation prc-auc = 0.390475
Epoch 10
Validation prc-auc = 0.449719
Epoch 11
Validation prc-auc = 0.455006
Epoch 12
Validation prc-auc = 0.499398
Epoch 13
Validation prc-auc = 0.480535
Epoch 14
Loss = 4.9125e-01, PNorm = 74.4734, GNorm = 2.0502, lr_0 = 9.8890e-04
Validation prc-auc = 0.518542
Epoch 15
Validation prc-auc = 0.519675
Epoch 16
Validation prc-auc = 0.512321
Epoch 17
Validation prc-auc = 0.496962
Epoch 18
Validation prc-auc = 0.479183
Epoch 19
Loss = 3.7836e-01, PNorm = 74.8933, GNorm = 1.4134, lr_0 = 9.8045e-04
Validation prc-auc = 0.511894
Epoch 20
Validation prc-auc = 0.487176
Epoch 21
Validation prc-auc = 0.502509
Epoch 22
Validation prc-auc = 0.514190
Epoch 23
Validation prc-auc = 0.529955
Epoch 24
Loss = 3.0481e-01, PNorm = 75.3145, GNorm = 0.7773, lr_0 = 9.7207e-04
Validation prc-auc = 0.504987
Epoch 25
Validation prc-auc = 0.519069
Epoch 26
Validation prc-auc = 0.523020
Epoch 27
Validation prc-auc = 0.513260
Epoch 28
Validation prc-auc = 0.522673
Epoch 29
Loss = 3.2259e-01, PNorm = 75.8040, GNorm = 6.3992, lr_0 = 9.6376e-04
Validation prc-auc = 0.507148
Epoch 30
Validation prc-auc = 0.356276
Epoch 31
Validation prc-auc = 0.531215
Epoch 32
Validation prc-auc = 0.450731
Epoch 33
Validation prc-auc = 0.461484
Epoch 34
Loss = 3.1836e-01, PNorm = 76.2776, GNorm = 2.0382, lr_0 = 9.5552e-04
Validation prc-auc = 0.459704
Epoch 35
Validation prc-auc = 0.460027
Epoch 36
Validation prc-auc = 0.413044
Epoch 37
Validation prc-auc = 0.473245
Epoch 38
Validation prc-auc = 0.420659
Epoch 39
Loss = 2.8390e-01, PNorm = 76.7371, GNorm = 1.4620, lr_0 = 9.4735e-04
Validation prc-auc = 0.478772
Epoch 40
Validation prc-auc = 0.497555
Epoch 41
Validation prc-auc = 0.499070
Epoch 42
Validation prc-auc = 0.482226
Epoch 43
Validation prc-auc = 0.410367
Epoch 44
Loss = 1.4854e-01, PNorm = 77.1705, GNorm = 0.6541, lr_0 = 9.3925e-04
Validation prc-auc = 0.411116
Epoch 45
Validation prc-auc = 0.425216
Epoch 46
Validation prc-auc = 0.447449
Epoch 47
Validation prc-auc = 0.464167
Epoch 48
Validation prc-auc = 0.463776
Epoch 49
Loss = 1.1785e-01, PNorm = 77.5840, GNorm = 0.6192, lr_0 = 9.3122e-04
Validation prc-auc = 0.431869
Epoch 50
Validation prc-auc = 0.434714
Epoch 51
Validation prc-auc = 0.432578
Epoch 52
Validation prc-auc = 0.478327
Epoch 53
Validation prc-auc = 0.481472
Epoch 54
Loss = 9.3519e-02, PNorm = 77.9626, GNorm = 1.0974, lr_0 = 9.2326e-04
Validation prc-auc = 0.483468
Epoch 55
Validation prc-auc = 0.481935
Epoch 56
Validation prc-auc = 0.457484
Epoch 57
Validation prc-auc = 0.439155
Epoch 58
Validation prc-auc = 0.394763
Epoch 59
Loss = 6.9213e-02, PNorm = 78.3035, GNorm = 0.4449, lr_0 = 9.1537e-04
Validation prc-auc = 0.394118
Epoch 60
Validation prc-auc = 0.434254
Epoch 61
Validation prc-auc = 0.430133
Epoch 62
Validation prc-auc = 0.459763
Epoch 63
Validation prc-auc = 0.461644
Epoch 64
Loss = 3.3735e-02, PNorm = 78.5865, GNorm = 0.7175, lr_0 = 9.0754e-04
Validation prc-auc = 0.433775
Epoch 65
Validation prc-auc = 0.434404
Epoch 66
Validation prc-auc = 0.431808
Epoch 67
Validation prc-auc = 0.459998
Epoch 68
Validation prc-auc = 0.458569
Epoch 69
Loss = 3.3992e-02, PNorm = 78.7837, GNorm = 0.2838, lr_0 = 8.9978e-04
Validation prc-auc = 0.404694
Epoch 70
Validation prc-auc = 0.434627
Epoch 71
Validation prc-auc = 0.412244
Epoch 72
Validation prc-auc = 0.433695
Epoch 73
Validation prc-auc = 0.429124
Epoch 74
Loss = 3.6586e-01, PNorm = 79.0080, GNorm = 3.9220, lr_0 = 8.9209e-04
Validation prc-auc = 0.430442
Epoch 75
Validation prc-auc = 0.469297
Epoch 76
Validation prc-auc = 0.425169
Epoch 77
Validation prc-auc = 0.474435
Epoch 78
Validation prc-auc = 0.499506
Epoch 79
Loss = 1.1324e-01, PNorm = 79.4313, GNorm = 0.8495, lr_0 = 8.8447e-04
Validation prc-auc = 0.498021
Epoch 80
Validation prc-auc = 0.509349
Epoch 81
Validation prc-auc = 0.493943
Epoch 82
Validation prc-auc = 0.475479
Epoch 83
Validation prc-auc = 0.467792
Epoch 84
Loss = 6.6329e-02, PNorm = 79.8086, GNorm = 0.5484, lr_0 = 8.7691e-04
Validation prc-auc = 0.449201
Epoch 85
Validation prc-auc = 0.449763
Epoch 86
Validation prc-auc = 0.451525
Epoch 87
Validation prc-auc = 0.449333
Epoch 88
Validation prc-auc = 0.478024
Epoch 89
Loss = 1.0992e-01, PNorm = 80.0997, GNorm = 0.8099, lr_0 = 8.6941e-04
Validation prc-auc = 0.445998
Epoch 90
Validation prc-auc = 0.392531
Epoch 91
Validation prc-auc = 0.391141
Epoch 92
Validation prc-auc = 0.391895
Epoch 93
Validation prc-auc = 0.394352
Epoch 94
Loss = 6.1908e-02, PNorm = 80.3144, GNorm = 1.4528, lr_0 = 8.6198e-04
Validation prc-auc = 0.392896
Epoch 95
Validation prc-auc = 0.375696
Epoch 96
Validation prc-auc = 0.357411
Epoch 97
Validation prc-auc = 0.353894
Epoch 98
Validation prc-auc = 0.401479
Epoch 99
Loss = 4.1509e-02, PNorm = 80.4753, GNorm = 0.3000, lr_0 = 8.5461e-04
Validation prc-auc = 0.433456
Epoch 100
Validation prc-auc = 0.440398
Epoch 101
Validation prc-auc = 0.371004
Epoch 102
Validation prc-auc = 0.370103
Epoch 103
Validation prc-auc = 0.371210
Epoch 104
Loss = 1.3960e-02, PNorm = 80.6305, GNorm = 0.1660, lr_0 = 8.4730e-04
Validation prc-auc = 0.364005
Epoch 105
Validation prc-auc = 0.356798
Epoch 106
Validation prc-auc = 0.357787
Epoch 107
Validation prc-auc = 0.410506
Epoch 108
Validation prc-auc = 0.443521
Epoch 109
Loss = 1.9289e-02, PNorm = 80.7773, GNorm = 0.5038, lr_0 = 8.4006e-04
Validation prc-auc = 0.462003
Epoch 110
Validation prc-auc = 0.463344
Epoch 111
Validation prc-auc = 0.462202
Epoch 112
Validation prc-auc = 0.438894
Epoch 113
Validation prc-auc = 0.440535
Epoch 114
Loss = 1.1411e-02, PNorm = 80.9173, GNorm = 0.4624, lr_0 = 8.3288e-04
Validation prc-auc = 0.405545
Epoch 115
Validation prc-auc = 0.404456
Epoch 116
Validation prc-auc = 0.404001
Epoch 117
Validation prc-auc = 0.404781
Epoch 118
Validation prc-auc = 0.406204
Epoch 119
Loss = 8.1206e-03, PNorm = 81.0445, GNorm = 0.3107, lr_0 = 8.2576e-04
Validation prc-auc = 0.411150
Epoch 120
Validation prc-auc = 0.411412
Epoch 121
Validation prc-auc = 0.440355
Epoch 122
Validation prc-auc = 0.409160
Epoch 123
Validation prc-auc = 0.424837
Epoch 124
Loss = 8.2367e-03, PNorm = 81.1523, GNorm = 0.2199, lr_0 = 8.1870e-04
Validation prc-auc = 0.431741
Epoch 125
Validation prc-auc = 0.443099
Epoch 126
Validation prc-auc = 0.447213
Epoch 127
Validation prc-auc = 0.430501
Epoch 128
Validation prc-auc = 0.431978
Epoch 129
Loss = 6.1915e-03, PNorm = 81.2649, GNorm = 0.0812, lr_0 = 8.1170e-04
Validation prc-auc = 0.436765
Epoch 130
Validation prc-auc = 0.428219
Epoch 131
Validation prc-auc = 0.427552
Epoch 132
Validation prc-auc = 0.434464
Epoch 133
Validation prc-auc = 0.435791
Epoch 134
Loss = 3.5512e-03, PNorm = 81.3455, GNorm = 0.2418, lr_0 = 8.0476e-04
Validation prc-auc = 0.436165
Epoch 135
Validation prc-auc = 0.436288
Epoch 136
Validation prc-auc = 0.429169
Epoch 137
Validation prc-auc = 0.428780
Epoch 138
Validation prc-auc = 0.456128
Epoch 139
Loss = 8.9900e-04, PNorm = 81.4168, GNorm = 0.0219, lr_0 = 7.9788e-04
Validation prc-auc = 0.451309
Epoch 140
Validation prc-auc = 0.425433
Epoch 141
Validation prc-auc = 0.415741
Epoch 142
Validation prc-auc = 0.409678
Epoch 143
Validation prc-auc = 0.426278
Epoch 144
Loss = 2.2860e-03, PNorm = 81.4894, GNorm = 0.1531, lr_0 = 7.9106e-04
Validation prc-auc = 0.449164
Epoch 145
Validation prc-auc = 0.438485
Epoch 146
Validation prc-auc = 0.418953
Epoch 147
Validation prc-auc = 0.391866
Epoch 148
Validation prc-auc = 0.382570
Epoch 149
Loss = 8.1668e-04, PNorm = 81.5743, GNorm = 0.0436, lr_0 = 7.8430e-04
Validation prc-auc = 0.381425
Epoch 150
Validation prc-auc = 0.327647
Epoch 151
Validation prc-auc = 0.303735
Epoch 152
Validation prc-auc = 0.319237
Epoch 153
Validation prc-auc = 0.253285
Epoch 154
Loss = 2.2078e-03, PNorm = 81.6585, GNorm = 0.0597, lr_0 = 7.7759e-04
Validation prc-auc = 0.304996
Epoch 155
Validation prc-auc = 0.309961
Epoch 156
Validation prc-auc = 0.382031
Epoch 157
Validation prc-auc = 0.335620
Epoch 158
Validation prc-auc = 0.367637
Epoch 159
Loss = 1.1847e-01, PNorm = 81.7520, GNorm = 1.9811, lr_0 = 7.7095e-04
Validation prc-auc = 0.416968
Epoch 160
Validation prc-auc = 0.423980
Epoch 161
Validation prc-auc = 0.464894
Epoch 162
Validation prc-auc = 0.333603
Epoch 163
Validation prc-auc = 0.345085
Epoch 164
Loss = 1.1732e-02, PNorm = 81.9299, GNorm = 0.2629, lr_0 = 7.6436e-04
Validation prc-auc = 0.339651
Epoch 165
Validation prc-auc = 0.385998
Epoch 166
Validation prc-auc = 0.386166
Epoch 167
Validation prc-auc = 0.340851
Epoch 168
Validation prc-auc = 0.361280
Epoch 169
Loss = 2.7248e-03, PNorm = 82.0695, GNorm = 0.0327, lr_0 = 7.5782e-04
Validation prc-auc = 0.369145
Epoch 170
Validation prc-auc = 0.370231
Epoch 171
Validation prc-auc = 0.378680
Epoch 172
Validation prc-auc = 0.378798
Epoch 173
Validation prc-auc = 0.377276
Epoch 174
Loss = 7.9223e-03, PNorm = 82.1600, GNorm = 0.0327, lr_0 = 7.5134e-04
Validation prc-auc = 0.378243
Epoch 175
Validation prc-auc = 0.378070
Epoch 176
Validation prc-auc = 0.383084
Epoch 177
Validation prc-auc = 0.382937
Epoch 178
Validation prc-auc = 0.382559
Epoch 179
Loss = 2.5287e-03, PNorm = 82.2273, GNorm = 0.0880, lr_0 = 7.4492e-04
Validation prc-auc = 0.382380
Epoch 180
Validation prc-auc = 0.382494
Epoch 181
Validation prc-auc = 0.376796
Epoch 182
Validation prc-auc = 0.376538
Epoch 183
Validation prc-auc = 0.376538
Epoch 184
Loss = 1.4522e-03, PNorm = 82.2710, GNorm = 0.0679, lr_0 = 7.3855e-04
Validation prc-auc = 0.376533
Epoch 185
Validation prc-auc = 0.376770
Epoch 186
Validation prc-auc = 0.376596
Epoch 187
Validation prc-auc = 0.376596
Epoch 188
Validation prc-auc = 0.376305
Epoch 189
Loss = 4.8440e-04, PNorm = 82.2983, GNorm = 0.0105, lr_0 = 7.3224e-04
Validation prc-auc = 0.376220
Epoch 190
Validation prc-auc = 0.376225
Epoch 191
Validation prc-auc = 0.376375
Epoch 192
Validation prc-auc = 0.376326
Epoch 193
Validation prc-auc = 0.376364
Epoch 194
Loss = 5.4377e-04, PNorm = 82.3224, GNorm = 0.0141, lr_0 = 7.2598e-04
Validation prc-auc = 0.376169
Epoch 195
Validation prc-auc = 0.376076
Epoch 196
Validation prc-auc = 0.426352
Epoch 197
Validation prc-auc = 0.426244
Epoch 198
Validation prc-auc = 0.426363
Epoch 199
Loss = 3.5859e-04, PNorm = 82.3414, GNorm = 0.0165, lr_0 = 7.1977e-04
Validation prc-auc = 0.426137
Epoch 200
Validation prc-auc = 0.426072
Epoch 201
Validation prc-auc = 0.425841
Epoch 202
Validation prc-auc = 0.425841
Epoch 203
Validation prc-auc = 0.425841
Epoch 204
Loss = 1.6942e-04, PNorm = 82.3547, GNorm = 0.0042, lr_0 = 7.1362e-04
Validation prc-auc = 0.425762
Epoch 205
Validation prc-auc = 0.425643
Epoch 206
Validation prc-auc = 0.425657
Epoch 207
Validation prc-auc = 0.425722
Epoch 208
Validation prc-auc = 0.425786
Epoch 209
Loss = 1.8356e-04, PNorm = 82.3645, GNorm = 0.0026, lr_0 = 7.0752e-04
Validation prc-auc = 0.425938
Epoch 210
Validation prc-auc = 0.426014
Epoch 211
Validation prc-auc = 0.426014
Epoch 212
Validation prc-auc = 0.426595
Epoch 213
Validation prc-auc = 0.426779
Epoch 214
Loss = 1.4245e-04, PNorm = 82.3754, GNorm = 0.0058, lr_0 = 7.0147e-04
Validation prc-auc = 0.427025
Epoch 215
Validation prc-auc = 0.427025
Epoch 216
Validation prc-auc = 0.426963
Epoch 217
Validation prc-auc = 0.426716
Epoch 218
Validation prc-auc = 0.426480
Epoch 219
Loss = 9.3480e-05, PNorm = 82.3874, GNorm = 0.0029, lr_0 = 6.9548e-04
Validation prc-auc = 0.426135
Epoch 220
Validation prc-auc = 0.425918
Epoch 221
Validation prc-auc = 0.425799
Epoch 222
Validation prc-auc = 0.426016
Epoch 223
Validation prc-auc = 0.426016
Epoch 224
Loss = 2.2726e-04, PNorm = 82.3965, GNorm = 0.0037, lr_0 = 6.8953e-04
Validation prc-auc = 0.426541
Epoch 225
Validation prc-auc = 0.426541
Epoch 226
Validation prc-auc = 0.426723
Epoch 227
Validation prc-auc = 0.427058
Epoch 228
Validation prc-auc = 0.427058
Epoch 229
Loss = 1.2426e-04, PNorm = 82.4040, GNorm = 0.0028, lr_0 = 6.8364e-04
Validation prc-auc = 0.427329
Epoch 230
Validation prc-auc = 0.427329
Epoch 231
Validation prc-auc = 0.427213
Epoch 232
Validation prc-auc = 0.427135
Epoch 233
Validation prc-auc = 0.427135
Epoch 234
Loss = 9.0404e-05, PNorm = 82.4164, GNorm = 0.0025, lr_0 = 6.7779e-04
Validation prc-auc = 0.426865
Epoch 235
Validation prc-auc = 0.426543
Epoch 236
Validation prc-auc = 0.426608
Epoch 237
Validation prc-auc = 0.426128
Epoch 238
Validation prc-auc = 0.425762
Epoch 239
Loss = 1.1431e-04, PNorm = 82.4273, GNorm = 0.0023, lr_0 = 6.7200e-04
Validation prc-auc = 0.425710
Epoch 240
Validation prc-auc = 0.425550
Epoch 241
Validation prc-auc = 0.426233
Epoch 242
Validation prc-auc = 0.426316
Epoch 243
Validation prc-auc = 0.426322
Epoch 244
Loss = 9.2915e-05, PNorm = 82.4343, GNorm = 0.0027, lr_0 = 6.6625e-04
Validation prc-auc = 0.426316
Epoch 245
Validation prc-auc = 0.426672
Epoch 246
Validation prc-auc = 0.425951
Epoch 247
Validation prc-auc = 0.425951
Epoch 248
Validation prc-auc = 0.425829
Epoch 249
Loss = 1.7080e-04, PNorm = 82.4450, GNorm = 0.0066, lr_0 = 6.6056e-04
Validation prc-auc = 0.425979
Epoch 250
Validation prc-auc = 0.425979
Epoch 251
Validation prc-auc = 0.425850
Epoch 252
Validation prc-auc = 0.426148
Epoch 253
Validation prc-auc = 0.426074
Epoch 254
Loss = 4.9417e-05, PNorm = 82.4547, GNorm = 0.0013, lr_0 = 6.5491e-04
Validation prc-auc = 0.426384
Epoch 255
Validation prc-auc = 0.426384
Epoch 256
Validation prc-auc = 0.426384
Epoch 257
Validation prc-auc = 0.426384
Epoch 258
Validation prc-auc = 0.426321
Epoch 259
Loss = 8.5331e-05, PNorm = 82.4644, GNorm = 0.0014, lr_0 = 6.4931e-04
Validation prc-auc = 0.426384
Epoch 260
Validation prc-auc = 0.426705
Epoch 261
Validation prc-auc = 0.426523
Epoch 262
Validation prc-auc = 0.426523
Epoch 263
Validation prc-auc = 0.426523
Epoch 264
Loss = 8.8143e-05, PNorm = 82.4721, GNorm = 0.0047, lr_0 = 6.4376e-04
Validation prc-auc = 0.426523
Epoch 265
Validation prc-auc = 0.426716
Epoch 266
Validation prc-auc = 0.426780
Epoch 267
Validation prc-auc = 0.427242
Epoch 268
Validation prc-auc = 0.427051
Epoch 269
Loss = 5.5571e-05, PNorm = 82.4808, GNorm = 0.0023, lr_0 = 6.3826e-04
Validation prc-auc = 0.426976
Epoch 270
Validation prc-auc = 0.426716
Epoch 271
Validation prc-auc = 0.426485
Epoch 272
Validation prc-auc = 0.426485
Epoch 273
Validation prc-auc = 0.426090
Epoch 274
Loss = 3.8931e-05, PNorm = 82.4923, GNorm = 0.0015, lr_0 = 6.3280e-04
Validation prc-auc = 0.426090
Epoch 275
Validation prc-auc = 0.426164
Epoch 276
Validation prc-auc = 0.426244
Epoch 277
Validation prc-auc = 0.425998
Epoch 278
Validation prc-auc = 0.426244
Epoch 279
Loss = 3.6488e-05, PNorm = 82.4991, GNorm = 0.0009, lr_0 = 6.2739e-04
Validation prc-auc = 0.426244
Epoch 280
Validation prc-auc = 0.426244
Epoch 281
Validation prc-auc = 0.426357
Epoch 282
Validation prc-auc = 0.426344
Epoch 283
Validation prc-auc = 0.425993
Epoch 284
Loss = 3.0559e-05, PNorm = 82.5061, GNorm = 0.0011, lr_0 = 6.2203e-04
Validation prc-auc = 0.425874
Epoch 285
Validation prc-auc = 0.425946
Epoch 286
Validation prc-auc = 0.425946
Epoch 287
Validation prc-auc = 0.425805
Epoch 288
Validation prc-auc = 0.425870
Epoch 289
Loss = 3.0324e-05, PNorm = 82.5132, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.425870
Epoch 290
Validation prc-auc = 0.418096
Epoch 291
Validation prc-auc = 0.425852
Epoch 292
Validation prc-auc = 0.418248
Epoch 293
Validation prc-auc = 0.418313
Epoch 294
Loss = 3.0117e-05, PNorm = 82.5204, GNorm = 0.0012, lr_0 = 6.1144e-04
Validation prc-auc = 0.418432
Epoch 295
Validation prc-auc = 0.418432
Epoch 296
Validation prc-auc = 0.418432
Epoch 297
Validation prc-auc = 0.418432
Epoch 298
Validation prc-auc = 0.418432
Epoch 299
Loss = 8.0963e-05, PNorm = 82.5263, GNorm = 0.0045, lr_0 = 6.0621e-04
Validation prc-auc = 0.418432
Model 0 best validation prc-auc = 0.531215 on epoch 31
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.585806
Ensemble test prc-auc = 0.585806
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.374902
Epoch 1
Validation prc-auc = 0.161249
Epoch 2
Validation prc-auc = 0.164478
Epoch 3
Validation prc-auc = 0.265917
Epoch 4
Loss = 6.5564e-01, PNorm = 73.7914, GNorm = 0.4685, lr_0 = 6.5000e-04
Validation prc-auc = 0.275952
Epoch 5
Validation prc-auc = 0.276291
Epoch 6
Validation prc-auc = 0.368356
Epoch 7
Validation prc-auc = 0.395575
Epoch 8
Validation prc-auc = 0.370855
Epoch 9
Loss = 6.3184e-01, PNorm = 74.0865, GNorm = 1.4175, lr_0 = 9.9743e-04
Validation prc-auc = 0.470932
Epoch 10
Validation prc-auc = 0.408087
Epoch 11
Validation prc-auc = 0.461301
Epoch 12
Validation prc-auc = 0.479094
Epoch 13
Validation prc-auc = 0.477522
Epoch 14
Loss = 4.8048e-01, PNorm = 74.5186, GNorm = 0.7084, lr_0 = 9.8890e-04
Validation prc-auc = 0.521760
Epoch 15
Validation prc-auc = 0.464793
Epoch 16
Validation prc-auc = 0.493584
Epoch 17
Validation prc-auc = 0.445341
Epoch 18
Validation prc-auc = 0.517131
Epoch 19
Loss = 5.0237e-01, PNorm = 74.9544, GNorm = 0.5829, lr_0 = 9.8045e-04
Validation prc-auc = 0.539640
Epoch 20
Validation prc-auc = 0.490204
Epoch 21
Validation prc-auc = 0.465551
Epoch 22
Validation prc-auc = 0.515421
Epoch 23
Validation prc-auc = 0.541110
Epoch 24
Loss = 4.0038e-01, PNorm = 75.3886, GNorm = 1.4279, lr_0 = 9.7207e-04
Validation prc-auc = 0.527806
Epoch 25
Validation prc-auc = 0.530325
Epoch 26
Validation prc-auc = 0.529164
Epoch 27
Validation prc-auc = 0.485083
Epoch 28
Validation prc-auc = 0.474584
Epoch 29
Loss = 3.2304e-01, PNorm = 75.8141, GNorm = 0.7421, lr_0 = 9.6376e-04
Validation prc-auc = 0.450689
Epoch 30
Validation prc-auc = 0.488344
Epoch 31
Validation prc-auc = 0.455334
Epoch 32
Validation prc-auc = 0.474005
Epoch 33
Validation prc-auc = 0.493354
Epoch 34
Loss = 1.9892e-01, PNorm = 76.2910, GNorm = 0.5836, lr_0 = 9.5552e-04
Validation prc-auc = 0.464860
Epoch 35
Validation prc-auc = 0.455935
Epoch 36
Validation prc-auc = 0.492342
Epoch 37
Validation prc-auc = 0.471268
Epoch 38
Validation prc-auc = 0.388686
Epoch 39
Loss = 2.3795e-01, PNorm = 76.7459, GNorm = 4.3084, lr_0 = 9.4735e-04
Validation prc-auc = 0.393456
Epoch 40
Validation prc-auc = 0.402963
Epoch 41
Validation prc-auc = 0.401881
Epoch 42
Validation prc-auc = 0.468796
Epoch 43
Validation prc-auc = 0.493022
Epoch 44
Loss = 2.8166e-01, PNorm = 77.1737, GNorm = 1.0936, lr_0 = 9.3925e-04
Validation prc-auc = 0.482922
Epoch 45
Validation prc-auc = 0.447143
Epoch 46
Validation prc-auc = 0.400724
Epoch 47
Validation prc-auc = 0.399794
Epoch 48
Validation prc-auc = 0.451605
Epoch 49
Loss = 1.2211e-01, PNorm = 77.6471, GNorm = 0.4552, lr_0 = 9.3122e-04
Validation prc-auc = 0.402213
Epoch 50
Validation prc-auc = 0.402509
Epoch 51
Validation prc-auc = 0.399045
Epoch 52
Validation prc-auc = 0.396315
Epoch 53
Validation prc-auc = 0.392301
Epoch 54
Loss = 9.0181e-02, PNorm = 78.0702, GNorm = 0.4425, lr_0 = 9.2326e-04
Validation prc-auc = 0.375031
Epoch 55
Validation prc-auc = 0.390065
Epoch 56
Validation prc-auc = 0.397076
Epoch 57
Validation prc-auc = 0.478341
Epoch 58
Validation prc-auc = 0.480810
Epoch 59
Loss = 1.0370e-01, PNorm = 78.4029, GNorm = 1.9084, lr_0 = 9.1537e-04
Validation prc-auc = 0.453819
Epoch 60
Validation prc-auc = 0.430699
Epoch 61
Validation prc-auc = 0.415467
Epoch 62
Validation prc-auc = 0.424762
Epoch 63
Validation prc-auc = 0.431016
Epoch 64
Loss = 8.5116e-02, PNorm = 78.6876, GNorm = 0.4956, lr_0 = 9.0754e-04
Validation prc-auc = 0.430549
Epoch 65
Validation prc-auc = 0.438941
Epoch 66
Validation prc-auc = 0.433067
Epoch 67
Validation prc-auc = 0.429159
Epoch 68
Validation prc-auc = 0.382499
Epoch 69
Loss = 7.7225e-02, PNorm = 78.9151, GNorm = 0.3296, lr_0 = 8.9978e-04
Validation prc-auc = 0.382344
Epoch 70
Validation prc-auc = 0.367887
Epoch 71
Validation prc-auc = 0.343324
Epoch 72
Validation prc-auc = 0.314332
Epoch 73
Validation prc-auc = 0.370569
Epoch 74
Loss = 1.6062e-01, PNorm = 79.1252, GNorm = 6.0467, lr_0 = 8.9209e-04
Validation prc-auc = 0.369863
Epoch 75
Validation prc-auc = 0.390501
Epoch 76
Validation prc-auc = 0.374536
Epoch 77
Validation prc-auc = 0.459163
Epoch 78
Validation prc-auc = 0.371275
Epoch 79
Loss = 9.5258e-02, PNorm = 79.4902, GNorm = 0.9187, lr_0 = 8.8447e-04
Validation prc-auc = 0.380676
Epoch 80
Validation prc-auc = 0.441994
Epoch 81
Validation prc-auc = 0.445397
Epoch 82
Validation prc-auc = 0.432275
Epoch 83
Validation prc-auc = 0.382269
Epoch 84
Loss = 3.3276e-02, PNorm = 79.8878, GNorm = 0.4369, lr_0 = 8.7691e-04
Validation prc-auc = 0.377984
Epoch 85
Validation prc-auc = 0.379604
Epoch 86
Validation prc-auc = 0.408901
Epoch 87
Validation prc-auc = 0.405085
Epoch 88
Validation prc-auc = 0.410854
Epoch 89
Loss = 6.8158e-02, PNorm = 80.1855, GNorm = 0.6212, lr_0 = 8.6941e-04
Validation prc-auc = 0.344922
Epoch 90
Validation prc-auc = 0.347796
Epoch 91
Validation prc-auc = 0.353742
Epoch 92
Validation prc-auc = 0.327172
Epoch 93
Validation prc-auc = 0.319977
Epoch 94
Loss = 4.8848e-02, PNorm = 80.4174, GNorm = 1.8782, lr_0 = 8.6198e-04
Validation prc-auc = 0.327740
Epoch 95
Validation prc-auc = 0.326196
Epoch 96
Validation prc-auc = 0.333893
Epoch 97
Validation prc-auc = 0.336602
Epoch 98
Validation prc-auc = 0.342705
Epoch 99
Loss = 2.7039e-02, PNorm = 80.6153, GNorm = 0.3125, lr_0 = 8.5461e-04
Validation prc-auc = 0.374764
Epoch 100
Validation prc-auc = 0.363413
Epoch 101
Validation prc-auc = 0.381100
Epoch 102
Validation prc-auc = 0.382917
Epoch 103
Validation prc-auc = 0.375235
Epoch 104
Loss = 1.8775e-02, PNorm = 80.8032, GNorm = 0.1812, lr_0 = 8.4730e-04
Validation prc-auc = 0.378995
Epoch 105
Validation prc-auc = 0.370045
Epoch 106
Validation prc-auc = 0.345557
Epoch 107
Validation prc-auc = 0.353588
Epoch 108
Validation prc-auc = 0.354188
Epoch 109
Loss = 4.8696e-03, PNorm = 80.9590, GNorm = 0.0442, lr_0 = 8.4006e-04
Validation prc-auc = 0.345153
Epoch 110
Validation prc-auc = 0.336612
Epoch 111
Validation prc-auc = 0.347930
Epoch 112
Validation prc-auc = 0.354915
Epoch 113
Validation prc-auc = 0.346871
Epoch 114
Loss = 4.2175e-03, PNorm = 81.0569, GNorm = 0.0236, lr_0 = 8.3288e-04
Validation prc-auc = 0.343741
Epoch 115
Validation prc-auc = 0.336505
Epoch 116
Validation prc-auc = 0.335940
Epoch 117
Validation prc-auc = 0.344154
Epoch 118
Validation prc-auc = 0.355446
Epoch 119
Loss = 1.1717e-02, PNorm = 81.1403, GNorm = 0.6101, lr_0 = 8.2576e-04
Validation prc-auc = 0.347185
Epoch 120
Validation prc-auc = 0.316830
Epoch 121
Validation prc-auc = 0.284471
Epoch 122
Validation prc-auc = 0.284850
Epoch 123
Validation prc-auc = 0.293029
Epoch 124
Loss = 1.2443e-03, PNorm = 81.2172, GNorm = 0.0262, lr_0 = 8.1870e-04
Validation prc-auc = 0.305806
Epoch 125
Validation prc-auc = 0.305130
Epoch 126
Validation prc-auc = 0.313914
Epoch 127
Validation prc-auc = 0.320632
Epoch 128
Validation prc-auc = 0.323465
Epoch 129
Loss = 2.5052e-03, PNorm = 81.2658, GNorm = 0.0263, lr_0 = 8.1170e-04
Validation prc-auc = 0.342889
Epoch 130
Validation prc-auc = 0.345375
Epoch 131
Validation prc-auc = 0.347685
Epoch 132
Validation prc-auc = 0.365422
Epoch 133
Validation prc-auc = 0.356892
Epoch 134
Loss = 9.0667e-03, PNorm = 81.3163, GNorm = 0.0644, lr_0 = 8.0476e-04
Validation prc-auc = 0.368311
Epoch 135
Validation prc-auc = 0.345980
Epoch 136
Validation prc-auc = 0.343467
Epoch 137
Validation prc-auc = 0.336232
Epoch 138
Validation prc-auc = 0.357612
Epoch 139
Loss = 3.8221e-03, PNorm = 81.4022, GNorm = 0.2294, lr_0 = 7.9788e-04
Validation prc-auc = 0.371917
Epoch 140
Validation prc-auc = 0.363235
Epoch 141
Validation prc-auc = 0.363422
Epoch 142
Validation prc-auc = 0.384731
Epoch 143
Validation prc-auc = 0.385516
Epoch 144
Loss = 1.5102e-02, PNorm = 81.4791, GNorm = 0.7564, lr_0 = 7.9106e-04
Validation prc-auc = 0.387754
Epoch 145
Validation prc-auc = 0.400144
Epoch 146
Validation prc-auc = 0.381479
Epoch 147
Validation prc-auc = 0.353162
Epoch 148
Validation prc-auc = 0.337101
Epoch 149
Loss = 2.5394e-02, PNorm = 81.5745, GNorm = 0.0555, lr_0 = 7.8430e-04
Validation prc-auc = 0.352534
Epoch 150
Validation prc-auc = 0.338340
Epoch 151
Validation prc-auc = 0.342468
Epoch 152
Validation prc-auc = 0.323048
Epoch 153
Validation prc-auc = 0.346800
Epoch 154
Loss = 1.7330e-03, PNorm = 81.6790, GNorm = 0.0398, lr_0 = 7.7759e-04
Validation prc-auc = 0.353563
Epoch 155
Validation prc-auc = 0.353864
Epoch 156
Validation prc-auc = 0.336546
Epoch 157
Validation prc-auc = 0.343490
Epoch 158
Validation prc-auc = 0.339546
Epoch 159
Loss = 2.8350e-02, PNorm = 81.7620, GNorm = 0.0577, lr_0 = 7.7095e-04
Validation prc-auc = 0.384352
Epoch 160
Validation prc-auc = 0.286960
Epoch 161
Validation prc-auc = 0.289310
Epoch 162
Validation prc-auc = 0.332115
Epoch 163
Validation prc-auc = 0.344328
Epoch 164
Loss = 1.8660e-02, PNorm = 81.8813, GNorm = 0.7917, lr_0 = 7.6436e-04
Validation prc-auc = 0.373931
Epoch 165
Validation prc-auc = 0.377697
Epoch 166
Validation prc-auc = 0.349814
Epoch 167
Validation prc-auc = 0.351226
Epoch 168
Validation prc-auc = 0.351377
Epoch 169
Loss = 3.9472e-03, PNorm = 82.0264, GNorm = 0.2374, lr_0 = 7.5782e-04
Validation prc-auc = 0.371554
Epoch 170
Validation prc-auc = 0.380115
Epoch 171
Validation prc-auc = 0.387919
Epoch 172
Validation prc-auc = 0.394375
Epoch 173
Validation prc-auc = 0.395658
Epoch 174
Loss = 1.4288e-03, PNorm = 82.1176, GNorm = 0.0077, lr_0 = 7.5134e-04
Validation prc-auc = 0.396040
Epoch 175
Validation prc-auc = 0.396391
Epoch 176
Validation prc-auc = 0.395949
Epoch 177
Validation prc-auc = 0.396362
Epoch 178
Validation prc-auc = 0.397234
Epoch 179
Loss = 9.2842e-04, PNorm = 82.1733, GNorm = 0.0197, lr_0 = 7.4492e-04
Validation prc-auc = 0.397910
Epoch 180
Validation prc-auc = 0.392050
Epoch 181
Validation prc-auc = 0.391666
Epoch 182
Validation prc-auc = 0.391411
Epoch 183
Validation prc-auc = 0.384416
Epoch 184
Loss = 1.6789e-03, PNorm = 82.2074, GNorm = 0.0164, lr_0 = 7.3855e-04
Validation prc-auc = 0.393105
Epoch 185
Validation prc-auc = 0.388169
Epoch 186
Validation prc-auc = 0.388596
Epoch 187
Validation prc-auc = 0.388080
Epoch 188
Validation prc-auc = 0.387369
Epoch 189
Loss = 1.6806e-04, PNorm = 82.2329, GNorm = 0.0030, lr_0 = 7.3224e-04
Validation prc-auc = 0.387393
Epoch 190
Validation prc-auc = 0.387807
Epoch 191
Validation prc-auc = 0.387292
Epoch 192
Validation prc-auc = 0.387730
Epoch 193
Validation prc-auc = 0.387413
Epoch 194
Loss = 1.5007e-04, PNorm = 82.2467, GNorm = 0.0032, lr_0 = 7.2598e-04
Validation prc-auc = 0.387398
Epoch 195
Validation prc-auc = 0.387471
Epoch 196
Validation prc-auc = 0.387697
Epoch 197
Validation prc-auc = 0.387760
Epoch 198
Validation prc-auc = 0.387811
Epoch 199
Loss = 7.6470e-05, PNorm = 82.2567, GNorm = 0.0026, lr_0 = 7.1977e-04
Validation prc-auc = 0.387197
Epoch 200
Validation prc-auc = 0.387558
Epoch 201
Validation prc-auc = 0.387778
Epoch 202
Validation prc-auc = 0.388223
Epoch 203
Validation prc-auc = 0.387550
Epoch 204
Loss = 1.7162e-04, PNorm = 82.2664, GNorm = 0.0059, lr_0 = 7.1362e-04
Validation prc-auc = 0.386247
Epoch 205
Validation prc-auc = 0.386513
Epoch 206
Validation prc-auc = 0.385150
Epoch 207
Validation prc-auc = 0.384880
Epoch 208
Validation prc-auc = 0.385460
Epoch 209
Loss = 2.8802e-04, PNorm = 82.2760, GNorm = 0.0333, lr_0 = 7.0752e-04
Validation prc-auc = 0.385036
Epoch 210
Validation prc-auc = 0.385036
Epoch 211
Validation prc-auc = 0.385334
Epoch 212
Validation prc-auc = 0.385211
Epoch 213
Validation prc-auc = 0.384656
Epoch 214
Loss = 4.9269e-05, PNorm = 82.2815, GNorm = 0.0018, lr_0 = 7.0147e-04
Validation prc-auc = 0.384136
Epoch 215
Validation prc-auc = 0.384724
Epoch 216
Validation prc-auc = 0.384724
Epoch 217
Validation prc-auc = 0.384492
Epoch 218
Validation prc-auc = 0.384411
Epoch 219
Loss = 7.5909e-05, PNorm = 82.2858, GNorm = 0.0023, lr_0 = 6.9548e-04
Validation prc-auc = 0.379899
Epoch 220
Validation prc-auc = 0.379734
Epoch 221
Validation prc-auc = 0.379577
Epoch 222
Validation prc-auc = 0.379449
Epoch 223
Validation prc-auc = 0.379223
Epoch 224
Loss = 8.3299e-05, PNorm = 82.2894, GNorm = 0.0008, lr_0 = 6.8953e-04
Validation prc-auc = 0.379392
Epoch 225
Validation prc-auc = 0.379392
Epoch 226
Validation prc-auc = 0.379392
Epoch 227
Validation prc-auc = 0.379528
Epoch 228
Validation prc-auc = 0.379528
Epoch 229
Loss = 2.5866e-05, PNorm = 82.2922, GNorm = 0.0007, lr_0 = 6.8364e-04
Validation prc-auc = 0.379292
Epoch 230
Validation prc-auc = 0.379224
Epoch 231
Validation prc-auc = 0.379138
Epoch 232
Validation prc-auc = 0.379069
Epoch 233
Validation prc-auc = 0.379069
Epoch 234
Loss = 3.3652e-05, PNorm = 82.2946, GNorm = 0.0008, lr_0 = 6.7779e-04
Validation prc-auc = 0.378387
Epoch 235
Validation prc-auc = 0.378287
Epoch 236
Validation prc-auc = 0.378513
Epoch 237
Validation prc-auc = 0.378454
Epoch 238
Validation prc-auc = 0.378454
Epoch 239
Loss = 4.4570e-05, PNorm = 82.2970, GNorm = 0.0033, lr_0 = 6.7200e-04
Validation prc-auc = 0.378523
Epoch 240
Validation prc-auc = 0.378431
Epoch 241
Validation prc-auc = 0.378578
Epoch 242
Validation prc-auc = 0.378578
Epoch 243
Validation prc-auc = 0.378426
Epoch 244
Loss = 2.6721e-05, PNorm = 82.2999, GNorm = 0.0008, lr_0 = 6.6625e-04
Validation prc-auc = 0.378279
Epoch 245
Validation prc-auc = 0.377837
Epoch 246
Validation prc-auc = 0.377622
Epoch 247
Validation prc-auc = 0.377753
Epoch 248
Validation prc-auc = 0.377610
Epoch 249
Loss = 1.7945e-05, PNorm = 82.3026, GNorm = 0.0004, lr_0 = 6.6056e-04
Validation prc-auc = 0.377610
Epoch 250
Validation prc-auc = 0.377400
Epoch 251
Validation prc-auc = 0.376788
Epoch 252
Validation prc-auc = 0.376788
Epoch 253
Validation prc-auc = 0.376788
Epoch 254
Loss = 1.3306e-05, PNorm = 82.3045, GNorm = 0.0004, lr_0 = 6.5491e-04
Validation prc-auc = 0.376857
Epoch 255
Validation prc-auc = 0.376857
Epoch 256
Validation prc-auc = 0.376857
Epoch 257
Validation prc-auc = 0.376928
Epoch 258
Validation prc-auc = 0.376928
Epoch 259
Loss = 1.0570e-05, PNorm = 82.3061, GNorm = 0.0004, lr_0 = 6.4931e-04
Validation prc-auc = 0.377066
Epoch 260
Validation prc-auc = 0.377066
Epoch 261
Validation prc-auc = 0.377066
Epoch 262
Validation prc-auc = 0.377066
Epoch 263
Validation prc-auc = 0.377066
Epoch 264
Loss = 1.6843e-05, PNorm = 82.3077, GNorm = 0.0006, lr_0 = 6.4376e-04
Validation prc-auc = 0.377211
Epoch 265
Validation prc-auc = 0.377211
Epoch 266
Validation prc-auc = 0.377211
Epoch 267
Validation prc-auc = 0.377066
Epoch 268
Validation prc-auc = 0.377066
Epoch 269
Loss = 9.5102e-06, PNorm = 82.3094, GNorm = 0.0003, lr_0 = 6.3826e-04
Validation prc-auc = 0.377137
Epoch 270
Validation prc-auc = 0.377196
Epoch 271
Validation prc-auc = 0.377196
Epoch 272
Validation prc-auc = 0.377196
Epoch 273
Validation prc-auc = 0.377058
Epoch 274
Loss = 1.3034e-05, PNorm = 82.3110, GNorm = 0.0004, lr_0 = 6.3280e-04
Validation prc-auc = 0.376672
Epoch 275
Validation prc-auc = 0.376822
Epoch 276
Validation prc-auc = 0.376688
Epoch 277
Validation prc-auc = 0.376688
Epoch 278
Validation prc-auc = 0.376688
Epoch 279
Loss = 1.5714e-05, PNorm = 82.3123, GNorm = 0.0011, lr_0 = 6.2739e-04
Validation prc-auc = 0.376688
Epoch 280
Validation prc-auc = 0.376688
Epoch 281
Validation prc-auc = 0.376688
Epoch 282
Validation prc-auc = 0.376688
Epoch 283
Validation prc-auc = 0.376688
Epoch 284
Loss = 6.4825e-06, PNorm = 82.3137, GNorm = 0.0003, lr_0 = 6.2203e-04
Validation prc-auc = 0.376547
Epoch 285
Validation prc-auc = 0.376338
Epoch 286
Validation prc-auc = 0.376338
Epoch 287
Validation prc-auc = 0.376338
Epoch 288
Validation prc-auc = 0.376547
Epoch 289
Loss = 1.3806e-05, PNorm = 82.3148, GNorm = 0.0011, lr_0 = 6.1671e-04
Validation prc-auc = 0.376547
Epoch 290
Validation prc-auc = 0.376547
Epoch 291
Validation prc-auc = 0.376547
Epoch 292
Validation prc-auc = 0.376489
Epoch 293
Validation prc-auc = 0.376489
Epoch 294
Loss = 1.3300e-05, PNorm = 82.3159, GNorm = 0.0007, lr_0 = 6.1144e-04
Validation prc-auc = 0.376489
Epoch 295
Validation prc-auc = 0.376630
Epoch 296
Validation prc-auc = 0.376489
Epoch 297
Validation prc-auc = 0.376489
Epoch 298
Validation prc-auc = 0.376417
Epoch 299
Loss = 1.3648e-05, PNorm = 82.3173, GNorm = 0.0003, lr_0 = 6.0621e-04
Validation prc-auc = 0.376417
Model 0 best validation prc-auc = 0.541110 on epoch 23
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.586841
Ensemble test prc-auc = 0.586841
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.098973
Epoch 1
Validation prc-auc = 0.137361
Epoch 2
Validation prc-auc = 0.285812
Epoch 3
Validation prc-auc = 0.150636
Epoch 4
Loss = 6.6934e-01, PNorm = 73.7928, GNorm = 0.4008, lr_0 = 6.5000e-04
Validation prc-auc = 0.188611
Epoch 5
Validation prc-auc = 0.388606
Epoch 6
Validation prc-auc = 0.372845
Epoch 7
Validation prc-auc = 0.488340
Epoch 8
Validation prc-auc = 0.358225
Epoch 9
Loss = 6.5015e-01, PNorm = 74.0734, GNorm = 0.4097, lr_0 = 9.9743e-04
Validation prc-auc = 0.436886
Epoch 10
Validation prc-auc = 0.464893
Epoch 11
Validation prc-auc = 0.501635
Epoch 12
Validation prc-auc = 0.506838
Epoch 13
Validation prc-auc = 0.502123
Epoch 14
Loss = 6.1937e-01, PNorm = 74.4485, GNorm = 0.2644, lr_0 = 9.8890e-04
Validation prc-auc = 0.491809
Epoch 15
Validation prc-auc = 0.456742
Epoch 16
Validation prc-auc = 0.368027
Epoch 17
Validation prc-auc = 0.386512
Epoch 18
Validation prc-auc = 0.432711
Epoch 19
Loss = 4.3296e-01, PNorm = 74.8594, GNorm = 0.2987, lr_0 = 9.8045e-04
Validation prc-auc = 0.410551
Epoch 20
Validation prc-auc = 0.464186
Epoch 21
Validation prc-auc = 0.491142
Epoch 22
Validation prc-auc = 0.533226
Epoch 23
Validation prc-auc = 0.386576
Epoch 24
Loss = 4.6486e-01, PNorm = 75.2320, GNorm = 0.4532, lr_0 = 9.7207e-04
Validation prc-auc = 0.387283
Epoch 25
Validation prc-auc = 0.437242
Epoch 26
Validation prc-auc = 0.474584
Epoch 27
Validation prc-auc = 0.470647
Epoch 28
Validation prc-auc = 0.486098
Epoch 29
Loss = 4.6913e-01, PNorm = 75.6148, GNorm = 0.5013, lr_0 = 9.6376e-04
Validation prc-auc = 0.529569
Epoch 30
Validation prc-auc = 0.539000
Epoch 31
Validation prc-auc = 0.538356
Epoch 32
Validation prc-auc = 0.540650
Epoch 33
Validation prc-auc = 0.538030
Epoch 34
Loss = 3.5061e-01, PNorm = 75.9631, GNorm = 0.4152, lr_0 = 9.5552e-04
Validation prc-auc = 0.539796
Epoch 35
Validation prc-auc = 0.522394
Epoch 36
Validation prc-auc = 0.515745
Epoch 37
Validation prc-auc = 0.527452
Epoch 38
Validation prc-auc = 0.523233
Epoch 39
Loss = 3.7586e-01, PNorm = 76.3348, GNorm = 3.3386, lr_0 = 9.4735e-04
Validation prc-auc = 0.520635
Epoch 40
Validation prc-auc = 0.516354
Epoch 41
Validation prc-auc = 0.508227
Epoch 42
Validation prc-auc = 0.520206
Epoch 43
Validation prc-auc = 0.482107
Epoch 44
Loss = 4.3939e-01, PNorm = 76.6761, GNorm = 0.9970, lr_0 = 9.3925e-04
Validation prc-auc = 0.509801
Epoch 45
Validation prc-auc = 0.528506
Epoch 46
Validation prc-auc = 0.499621
Epoch 47
Validation prc-auc = 0.499614
Epoch 48
Validation prc-auc = 0.500709
Epoch 49
Loss = 2.7312e-01, PNorm = 77.0602, GNorm = 2.0892, lr_0 = 9.3122e-04
Validation prc-auc = 0.498507
Epoch 50
Validation prc-auc = 0.493754
Epoch 51
Validation prc-auc = 0.488864
Epoch 52
Validation prc-auc = 0.463866
Epoch 53
Validation prc-auc = 0.434665
Epoch 54
Loss = 1.3648e-01, PNorm = 77.4449, GNorm = 0.5896, lr_0 = 9.2326e-04
Validation prc-auc = 0.437413
Epoch 55
Validation prc-auc = 0.464630
Epoch 56
Validation prc-auc = 0.456748
Epoch 57
Validation prc-auc = 0.421258
Epoch 58
Validation prc-auc = 0.445522
Epoch 59
Loss = 1.2267e-01, PNorm = 77.8171, GNorm = 0.2192, lr_0 = 9.1537e-04
Validation prc-auc = 0.428664
Epoch 60
Validation prc-auc = 0.477406
Epoch 61
Validation prc-auc = 0.368943
Epoch 62
Validation prc-auc = 0.344584
Epoch 63
Validation prc-auc = 0.327536
Epoch 64
Loss = 9.0983e-02, PNorm = 78.1789, GNorm = 0.8998, lr_0 = 9.0754e-04
Validation prc-auc = 0.379993
Epoch 65
Validation prc-auc = 0.392782
Epoch 66
Validation prc-auc = 0.470000
Epoch 67
Validation prc-auc = 0.451145
Epoch 68
Validation prc-auc = 0.434488
Epoch 69
Loss = 7.5992e-02, PNorm = 78.5247, GNorm = 2.4032, lr_0 = 8.9978e-04
Validation prc-auc = 0.428142
Epoch 70
Validation prc-auc = 0.374049
Epoch 71
Validation prc-auc = 0.359285
Epoch 72
Validation prc-auc = 0.323155
Epoch 73
Validation prc-auc = 0.299588
Epoch 74
Loss = 6.7368e-02, PNorm = 78.8215, GNorm = 0.8190, lr_0 = 8.9209e-04
Validation prc-auc = 0.301630
Epoch 75
Validation prc-auc = 0.297716
Epoch 76
Validation prc-auc = 0.367926
Epoch 77
Validation prc-auc = 0.413349
Epoch 78
Validation prc-auc = 0.434767
Epoch 79
Loss = 1.5415e-01, PNorm = 79.0783, GNorm = 1.6034, lr_0 = 8.8447e-04
Validation prc-auc = 0.471429
Epoch 80
Validation prc-auc = 0.441092
Epoch 81
Validation prc-auc = 0.367206
Epoch 82
Validation prc-auc = 0.379188
Epoch 83
Validation prc-auc = 0.435616
Epoch 84
Loss = 8.8463e-02, PNorm = 79.3617, GNorm = 0.5404, lr_0 = 8.7691e-04
Validation prc-auc = 0.417730
Epoch 85
Validation prc-auc = 0.384537
Epoch 86
Validation prc-auc = 0.389210
Epoch 87
Validation prc-auc = 0.390223
Epoch 88
Validation prc-auc = 0.469201
Epoch 89
Loss = 8.6460e-02, PNorm = 79.6313, GNorm = 1.3962, lr_0 = 8.6941e-04
Validation prc-auc = 0.461814
Epoch 90
Validation prc-auc = 0.371639
Epoch 91
Validation prc-auc = 0.352350
Epoch 92
Validation prc-auc = 0.371330
Epoch 93
Validation prc-auc = 0.294602
Epoch 94
Loss = 6.9157e-02, PNorm = 79.8676, GNorm = 1.2530, lr_0 = 8.6198e-04
Validation prc-auc = 0.341640
Epoch 95
Validation prc-auc = 0.377552
Epoch 96
Validation prc-auc = 0.330299
Epoch 97
Validation prc-auc = 0.355675
Epoch 98
Validation prc-auc = 0.341538
Epoch 99
Loss = 2.1191e-02, PNorm = 80.0583, GNorm = 0.7215, lr_0 = 8.5461e-04
Validation prc-auc = 0.342955
Epoch 100
Validation prc-auc = 0.346326
Epoch 101
Validation prc-auc = 0.337360
Epoch 102
Validation prc-auc = 0.352750
Epoch 103
Validation prc-auc = 0.360541
Epoch 104
Loss = 6.2490e-02, PNorm = 80.2209, GNorm = 0.1879, lr_0 = 8.4730e-04
Validation prc-auc = 0.358743
Epoch 105
Validation prc-auc = 0.341746
Epoch 106
Validation prc-auc = 0.391720
Epoch 107
Validation prc-auc = 0.398226
Epoch 108
Validation prc-auc = 0.410638
Epoch 109
Loss = 2.8986e-02, PNorm = 80.3913, GNorm = 1.2203, lr_0 = 8.4006e-04
Validation prc-auc = 0.402769
Epoch 110
Validation prc-auc = 0.401912
Epoch 111
Validation prc-auc = 0.384496
Epoch 112
Validation prc-auc = 0.324223
Epoch 113
Validation prc-auc = 0.266073
Epoch 114
Loss = 4.3950e-02, PNorm = 80.5770, GNorm = 1.8303, lr_0 = 8.3288e-04
Validation prc-auc = 0.272293
Epoch 115
Validation prc-auc = 0.314358
Epoch 116
Validation prc-auc = 0.336217
Epoch 117
Validation prc-auc = 0.367743
Epoch 118
Validation prc-auc = 0.276127
Epoch 119
Loss = 6.7384e-02, PNorm = 80.7313, GNorm = 0.9053, lr_0 = 8.2576e-04
Validation prc-auc = 0.298288
Epoch 120
Validation prc-auc = 0.288197
Epoch 121
Validation prc-auc = 0.349306
Epoch 122
Validation prc-auc = 0.357192
Epoch 123
Validation prc-auc = 0.358690
Epoch 124
Loss = 1.1766e-02, PNorm = 80.8813, GNorm = 0.0560, lr_0 = 8.1870e-04
Validation prc-auc = 0.394839
Epoch 125
Validation prc-auc = 0.436858
Epoch 126
Validation prc-auc = 0.443577
Epoch 127
Validation prc-auc = 0.418187
Epoch 128
Validation prc-auc = 0.419499
Epoch 129
Loss = 3.7211e-02, PNorm = 81.0222, GNorm = 0.0407, lr_0 = 8.1170e-04
Validation prc-auc = 0.369083
Epoch 130
Validation prc-auc = 0.365978
Epoch 131
Validation prc-auc = 0.403342
Epoch 132
Validation prc-auc = 0.416175
Epoch 133
Validation prc-auc = 0.414016
Epoch 134
Loss = 4.7387e-03, PNorm = 81.1213, GNorm = 0.2367, lr_0 = 8.0476e-04
Validation prc-auc = 0.415286
Epoch 135
Validation prc-auc = 0.363460
Epoch 136
Validation prc-auc = 0.409463
Epoch 137
Validation prc-auc = 0.398828
Epoch 138
Validation prc-auc = 0.393914
Epoch 139
Loss = 4.9417e-02, PNorm = 81.1948, GNorm = 0.5075, lr_0 = 7.9788e-04
Validation prc-auc = 0.388165
Epoch 140
Validation prc-auc = 0.379623
Epoch 141
Validation prc-auc = 0.401958
Epoch 142
Validation prc-auc = 0.380412
Epoch 143
Validation prc-auc = 0.376253
Epoch 144
Loss = 1.2254e-02, PNorm = 81.2602, GNorm = 0.0683, lr_0 = 7.9106e-04
Validation prc-auc = 0.375378
Epoch 145
Validation prc-auc = 0.374728
Epoch 146
Validation prc-auc = 0.286129
Epoch 147
Validation prc-auc = 0.298123
Epoch 148
Validation prc-auc = 0.286206
Epoch 149
Loss = 2.5378e-02, PNorm = 81.3127, GNorm = 2.5105, lr_0 = 7.8430e-04
Validation prc-auc = 0.311682
Epoch 150
Validation prc-auc = 0.360135
Epoch 151
Validation prc-auc = 0.356730
Epoch 152
Validation prc-auc = 0.340007
Epoch 153
Validation prc-auc = 0.275722
Epoch 154
Loss = 8.4544e-03, PNorm = 81.3969, GNorm = 0.0161, lr_0 = 7.7759e-04
Validation prc-auc = 0.375749
Epoch 155
Validation prc-auc = 0.410793
Epoch 156
Validation prc-auc = 0.369771
Epoch 157
Validation prc-auc = 0.356985
Epoch 158
Validation prc-auc = 0.336192
Epoch 159
Loss = 1.1165e-02, PNorm = 81.4882, GNorm = 0.5315, lr_0 = 7.7095e-04
Validation prc-auc = 0.338946
Epoch 160
Validation prc-auc = 0.350993
Epoch 161
Validation prc-auc = 0.300525
Epoch 162
Validation prc-auc = 0.270749
Epoch 163
Validation prc-auc = 0.312258
Epoch 164
Loss = 5.9456e-03, PNorm = 81.5859, GNorm = 0.0129, lr_0 = 7.6436e-04
Validation prc-auc = 0.320492
Epoch 165
Validation prc-auc = 0.321344
Epoch 166
Validation prc-auc = 0.328386
Epoch 167
Validation prc-auc = 0.329401
Epoch 168
Validation prc-auc = 0.325832
Epoch 169
Loss = 2.1951e-03, PNorm = 81.6559, GNorm = 0.0113, lr_0 = 7.5782e-04
Validation prc-auc = 0.326606
Epoch 170
Validation prc-auc = 0.326797
Epoch 171
Validation prc-auc = 0.326281
Epoch 172
Validation prc-auc = 0.319153
Epoch 173
Validation prc-auc = 0.322456
Epoch 174
Loss = 5.3779e-03, PNorm = 81.7006, GNorm = 0.4221, lr_0 = 7.5134e-04
Validation prc-auc = 0.296463
Epoch 175
Validation prc-auc = 0.272161
Epoch 176
Validation prc-auc = 0.256447
Epoch 177
Validation prc-auc = 0.250435
Epoch 178
Validation prc-auc = 0.257389
Epoch 179
Loss = 4.3249e-04, PNorm = 81.7456, GNorm = 0.0075, lr_0 = 7.4492e-04
Validation prc-auc = 0.264249
Epoch 180
Validation prc-auc = 0.259030
Epoch 181
Validation prc-auc = 0.334898
Epoch 182
Validation prc-auc = 0.303396
Epoch 183
Validation prc-auc = 0.307452
Epoch 184
Loss = 1.0711e-03, PNorm = 81.7788, GNorm = 0.0377, lr_0 = 7.3855e-04
Validation prc-auc = 0.355746
Epoch 185
Validation prc-auc = 0.357442
Epoch 186
Validation prc-auc = 0.351068
Epoch 187
Validation prc-auc = 0.363704
Epoch 188
Validation prc-auc = 0.365918
Epoch 189
Loss = 4.7593e-04, PNorm = 81.8055, GNorm = 0.0058, lr_0 = 7.3224e-04
Validation prc-auc = 0.368128
Epoch 190
Validation prc-auc = 0.372648
Epoch 191
Validation prc-auc = 0.378676
Epoch 192
Validation prc-auc = 0.378536
Epoch 193
Validation prc-auc = 0.353411
Epoch 194
Loss = 4.8212e-04, PNorm = 81.8204, GNorm = 0.0274, lr_0 = 7.2598e-04
Validation prc-auc = 0.351201
Epoch 195
Validation prc-auc = 0.405471
Epoch 196
Validation prc-auc = 0.404930
Epoch 197
Validation prc-auc = 0.426143
Epoch 198
Validation prc-auc = 0.455540
Epoch 199
Loss = 2.1182e-04, PNorm = 81.8434, GNorm = 0.0039, lr_0 = 7.1977e-04
Validation prc-auc = 0.451847
Epoch 200
Validation prc-auc = 0.447199
Epoch 201
Validation prc-auc = 0.446418
Epoch 202
Validation prc-auc = 0.450161
Epoch 203
Validation prc-auc = 0.445396
Epoch 204
Loss = 2.3589e-04, PNorm = 81.8564, GNorm = 0.0415, lr_0 = 7.1362e-04
Validation prc-auc = 0.445396
Epoch 205
Validation prc-auc = 0.441638
Epoch 206
Validation prc-auc = 0.446334
Epoch 207
Validation prc-auc = 0.446634
Epoch 208
Validation prc-auc = 0.446867
Epoch 209
Loss = 1.0086e-04, PNorm = 81.8646, GNorm = 0.0028, lr_0 = 7.0752e-04
Validation prc-auc = 0.447011
Epoch 210
Validation prc-auc = 0.447245
Epoch 211
Validation prc-auc = 0.453989
Epoch 212
Validation prc-auc = 0.451139
Epoch 213
Validation prc-auc = 0.451413
Epoch 214
Loss = 3.3500e-04, PNorm = 81.8741, GNorm = 0.0151, lr_0 = 7.0147e-04
Validation prc-auc = 0.436660
Epoch 215
Validation prc-auc = 0.412075
Epoch 216
Validation prc-auc = 0.382194
Epoch 217
Validation prc-auc = 0.380549
Epoch 218
Validation prc-auc = 0.380452
Epoch 219
Loss = 2.4036e-04, PNorm = 81.8861, GNorm = 0.0092, lr_0 = 6.9548e-04
Validation prc-auc = 0.408204
Epoch 220
Validation prc-auc = 0.408624
Epoch 221
Validation prc-auc = 0.428069
Epoch 222
Validation prc-auc = 0.428136
Epoch 223
Validation prc-auc = 0.428503
Epoch 224
Loss = 1.7543e-04, PNorm = 81.8970, GNorm = 0.0085, lr_0 = 6.8953e-04
Validation prc-auc = 0.422352
Epoch 225
Validation prc-auc = 0.422205
Epoch 226
Validation prc-auc = 0.422205
Epoch 227
Validation prc-auc = 0.422205
Epoch 228
Validation prc-auc = 0.422205
Epoch 229
Loss = 8.1667e-05, PNorm = 81.9039, GNorm = 0.0028, lr_0 = 6.8364e-04
Validation prc-auc = 0.422205
Epoch 230
Validation prc-auc = 0.422205
Epoch 231
Validation prc-auc = 0.422205
Epoch 232
Validation prc-auc = 0.422205
Epoch 233
Validation prc-auc = 0.422205
Epoch 234
Loss = 1.0105e-04, PNorm = 81.9095, GNorm = 0.0014, lr_0 = 6.7779e-04
Validation prc-auc = 0.422205
Epoch 235
Validation prc-auc = 0.422129
Epoch 236
Validation prc-auc = 0.422282
Epoch 237
Validation prc-auc = 0.422282
Epoch 238
Validation prc-auc = 0.422282
Epoch 239
Loss = 8.4581e-05, PNorm = 81.9147, GNorm = 0.0019, lr_0 = 6.7200e-04
Validation prc-auc = 0.422282
Epoch 240
Validation prc-auc = 0.422282
Epoch 241
Validation prc-auc = 0.437282
Epoch 242
Validation prc-auc = 0.437282
Epoch 243
Validation prc-auc = 0.437282
Epoch 244
Loss = 1.8970e-04, PNorm = 81.9188, GNorm = 0.0022, lr_0 = 6.6625e-04
Validation prc-auc = 0.437282
Epoch 245
Validation prc-auc = 0.437282
Epoch 246
Validation prc-auc = 0.437192
Epoch 247
Validation prc-auc = 0.437192
Epoch 248
Validation prc-auc = 0.437192
Epoch 249
Loss = 1.2044e-04, PNorm = 81.9225, GNorm = 0.0013, lr_0 = 6.6056e-04
Validation prc-auc = 0.437192
Epoch 250
Validation prc-auc = 0.437192
Epoch 251
Validation prc-auc = 0.437121
Epoch 252
Validation prc-auc = 0.437121
Epoch 253
Validation prc-auc = 0.437121
Epoch 254
Loss = 1.2831e-04, PNorm = 81.9256, GNorm = 0.0058, lr_0 = 6.5491e-04
Validation prc-auc = 0.437121
Epoch 255
Validation prc-auc = 0.437121
Epoch 256
Validation prc-auc = 0.437121
Epoch 257
Validation prc-auc = 0.437034
Epoch 258
Validation prc-auc = 0.437034
Epoch 259
Loss = 5.9861e-05, PNorm = 81.9283, GNorm = 0.0014, lr_0 = 6.4931e-04
Validation prc-auc = 0.430293
Epoch 260
Validation prc-auc = 0.421959
Epoch 261
Validation prc-auc = 0.421959
Epoch 262
Validation prc-auc = 0.422034
Epoch 263
Validation prc-auc = 0.402589
Epoch 264
Loss = 5.3128e-05, PNorm = 81.9310, GNorm = 0.0010, lr_0 = 6.4376e-04
Validation prc-auc = 0.402589
Epoch 265
Validation prc-auc = 0.402589
Epoch 266
Validation prc-auc = 0.402589
Epoch 267
Validation prc-auc = 0.402677
Epoch 268
Validation prc-auc = 0.402677
Epoch 269
Loss = 1.1197e-04, PNorm = 81.9335, GNorm = 0.0096, lr_0 = 6.3826e-04
Validation prc-auc = 0.402677
Epoch 270
Validation prc-auc = 0.402748
Epoch 271
Validation prc-auc = 0.408988
Epoch 272
Validation prc-auc = 0.408988
Epoch 273
Validation prc-auc = 0.408988
Epoch 274
Loss = 5.1534e-05, PNorm = 81.9368, GNorm = 0.0026, lr_0 = 6.3280e-04
Validation prc-auc = 0.381210
Epoch 275
Validation prc-auc = 0.381210
Epoch 276
Validation prc-auc = 0.381136
Epoch 277
Validation prc-auc = 0.381136
Epoch 278
Validation prc-auc = 0.381136
Epoch 279
Loss = 5.1270e-05, PNorm = 81.9397, GNorm = 0.0014, lr_0 = 6.2739e-04
Validation prc-auc = 0.408843
Epoch 280
Validation prc-auc = 0.402692
Epoch 281
Validation prc-auc = 0.402614
Epoch 282
Validation prc-auc = 0.402447
Epoch 283
Validation prc-auc = 0.402447
Epoch 284
Loss = 9.2671e-05, PNorm = 81.9424, GNorm = 0.0008, lr_0 = 6.2203e-04
Validation prc-auc = 0.402447
Epoch 285
Validation prc-auc = 0.402537
Epoch 286
Validation prc-auc = 0.402537
Epoch 287
Validation prc-auc = 0.402614
Epoch 288
Validation prc-auc = 0.402249
Epoch 289
Loss = 5.1541e-05, PNorm = 81.9461, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.408310
Epoch 290
Validation prc-auc = 0.408381
Epoch 291
Validation prc-auc = 0.408538
Epoch 292
Validation prc-auc = 0.402314
Epoch 293
Validation prc-auc = 0.402314
Epoch 294
Loss = 8.5516e-05, PNorm = 81.9500, GNorm = 0.0018, lr_0 = 6.1144e-04
Validation prc-auc = 0.402387
Epoch 295
Validation prc-auc = 0.402041
Epoch 296
Validation prc-auc = 0.401970
Epoch 297
Validation prc-auc = 0.401970
Epoch 298
Validation prc-auc = 0.401970
Epoch 299
Loss = 4.5730e-05, PNorm = 81.9532, GNorm = 0.0020, lr_0 = 6.0621e-04
Validation prc-auc = 0.401970
Model 0 best validation prc-auc = 0.540650 on epoch 32
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.533971
Ensemble test prc-auc = 0.533971
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.094788
Epoch 1
Validation prc-auc = 0.107387
Epoch 2
Validation prc-auc = 0.179816
Epoch 3
Validation prc-auc = 0.258434
Epoch 4
Loss = 6.7756e-01, PNorm = 73.7861, GNorm = 0.4140, lr_0 = 6.5000e-04
Validation prc-auc = 0.173293
Epoch 5
Validation prc-auc = 0.194121
Epoch 6
Validation prc-auc = 0.398057
Epoch 7
Validation prc-auc = 0.220574
Epoch 8
Validation prc-auc = 0.407957
Epoch 9
Loss = 5.8986e-01, PNorm = 74.0744, GNorm = 0.4275, lr_0 = 9.9743e-04
Validation prc-auc = 0.444394
Epoch 10
Validation prc-auc = 0.483237
Epoch 11
Validation prc-auc = 0.457036
Epoch 12
Validation prc-auc = 0.424734
Epoch 13
Validation prc-auc = 0.461808
Epoch 14
Loss = 4.8584e-01, PNorm = 74.5035, GNorm = 0.5876, lr_0 = 9.8890e-04
Validation prc-auc = 0.457949
Epoch 15
Validation prc-auc = 0.511687
Epoch 16
Validation prc-auc = 0.500057
Epoch 17
Validation prc-auc = 0.506329
Epoch 18
Validation prc-auc = 0.548586
Epoch 19
Loss = 3.8391e-01, PNorm = 74.9418, GNorm = 1.0973, lr_0 = 9.8045e-04
Validation prc-auc = 0.555871
Epoch 20
Validation prc-auc = 0.487214
Epoch 21
Validation prc-auc = 0.494194
Epoch 22
Validation prc-auc = 0.506041
Epoch 23
Validation prc-auc = 0.523993
Epoch 24
Loss = 3.7488e-01, PNorm = 75.3588, GNorm = 0.9342, lr_0 = 9.7207e-04
Validation prc-auc = 0.544281
Epoch 25
Validation prc-auc = 0.518120
Epoch 26
Validation prc-auc = 0.519914
Epoch 27
Validation prc-auc = 0.496691
Epoch 28
Validation prc-auc = 0.491922
Epoch 29
Loss = 3.8905e-01, PNorm = 75.7987, GNorm = 0.4398, lr_0 = 9.6376e-04
Validation prc-auc = 0.486001
Epoch 30
Validation prc-auc = 0.482516
Epoch 31
Validation prc-auc = 0.464617
Epoch 32
Validation prc-auc = 0.470467
Epoch 33
Validation prc-auc = 0.447377
Epoch 34
Loss = 2.7142e-01, PNorm = 76.2483, GNorm = 1.8286, lr_0 = 9.5552e-04
Validation prc-auc = 0.482150
Epoch 35
Validation prc-auc = 0.448315
Epoch 36
Validation prc-auc = 0.507474
Epoch 37
Validation prc-auc = 0.518113
Epoch 38
Validation prc-auc = 0.515836
Epoch 39
Loss = 1.7602e-01, PNorm = 76.7402, GNorm = 1.7973, lr_0 = 9.4735e-04
Validation prc-auc = 0.494134
Epoch 40
Validation prc-auc = 0.450502
Epoch 41
Validation prc-auc = 0.453009
Epoch 42
Validation prc-auc = 0.453467
Epoch 43
Validation prc-auc = 0.451040
Epoch 44
Loss = 1.4803e-01, PNorm = 77.2088, GNorm = 0.5117, lr_0 = 9.3925e-04
Validation prc-auc = 0.401361
Epoch 45
Validation prc-auc = 0.398046
Epoch 46
Validation prc-auc = 0.449786
Epoch 47
Validation prc-auc = 0.432148
Epoch 48
Validation prc-auc = 0.385611
Epoch 49
Loss = 1.0560e-01, PNorm = 77.6721, GNorm = 0.5879, lr_0 = 9.3122e-04
Validation prc-auc = 0.372668
Epoch 50
Validation prc-auc = 0.372067
Epoch 51
Validation prc-auc = 0.389840
Epoch 52
Validation prc-auc = 0.395752
Epoch 53
Validation prc-auc = 0.394979
Epoch 54
Loss = 6.1508e-02, PNorm = 78.0285, GNorm = 0.8360, lr_0 = 9.2326e-04
Validation prc-auc = 0.384980
Epoch 55
Validation prc-auc = 0.439514
Epoch 56
Validation prc-auc = 0.385919
Epoch 57
Validation prc-auc = 0.384293
Epoch 58
Validation prc-auc = 0.376490
Epoch 59
Loss = 1.1774e-01, PNorm = 78.3742, GNorm = 0.5979, lr_0 = 9.1537e-04
Validation prc-auc = 0.388989
Epoch 60
Validation prc-auc = 0.384914
Epoch 61
Validation prc-auc = 0.387752
Epoch 62
Validation prc-auc = 0.400122
Epoch 63
Validation prc-auc = 0.404534
Epoch 64
Loss = 7.3632e-02, PNorm = 78.7179, GNorm = 1.1168, lr_0 = 9.0754e-04
Validation prc-auc = 0.399573
Epoch 65
Validation prc-auc = 0.401869
Epoch 66
Validation prc-auc = 0.439006
Epoch 67
Validation prc-auc = 0.390481
Epoch 68
Validation prc-auc = 0.359215
Epoch 69
Loss = 1.4216e-01, PNorm = 79.0352, GNorm = 0.3050, lr_0 = 8.9978e-04
Validation prc-auc = 0.386858
Epoch 70
Validation prc-auc = 0.356410
Epoch 71
Validation prc-auc = 0.356234
Epoch 72
Validation prc-auc = 0.380984
Epoch 73
Validation prc-auc = 0.358081
Epoch 74
Loss = 4.4306e-02, PNorm = 79.3030, GNorm = 1.4884, lr_0 = 8.9209e-04
Validation prc-auc = 0.353567
Epoch 75
Validation prc-auc = 0.397614
Epoch 76
Validation prc-auc = 0.365340
Epoch 77
Validation prc-auc = 0.284857
Epoch 78
Validation prc-auc = 0.392923
Epoch 79
Loss = 1.0920e-01, PNorm = 79.6332, GNorm = 0.9129, lr_0 = 8.8447e-04
Validation prc-auc = 0.405872
Epoch 80
Validation prc-auc = 0.403650
Epoch 81
Validation prc-auc = 0.402467
Epoch 82
Validation prc-auc = 0.400287
Epoch 83
Validation prc-auc = 0.384999
Epoch 84
Loss = 7.7252e-02, PNorm = 80.0000, GNorm = 1.4777, lr_0 = 8.7691e-04
Validation prc-auc = 0.357567
Epoch 85
Validation prc-auc = 0.376871
Epoch 86
Validation prc-auc = 0.364154
Epoch 87
Validation prc-auc = 0.334998
Epoch 88
Validation prc-auc = 0.332595
Epoch 89
Loss = 1.2499e-01, PNorm = 80.3202, GNorm = 1.1151, lr_0 = 8.6941e-04
Validation prc-auc = 0.334321
Epoch 90
Validation prc-auc = 0.303358
Epoch 91
Validation prc-auc = 0.238661
Epoch 92
Validation prc-auc = 0.334377
Epoch 93
Validation prc-auc = 0.409113
Epoch 94
Loss = 5.0887e-02, PNorm = 80.5701, GNorm = 0.3144, lr_0 = 8.6198e-04
Validation prc-auc = 0.395376
Epoch 95
Validation prc-auc = 0.394081
Epoch 96
Validation prc-auc = 0.431061
Epoch 97
Validation prc-auc = 0.440802
Epoch 98
Validation prc-auc = 0.399952
Epoch 99
Loss = 6.9541e-03, PNorm = 80.8391, GNorm = 0.0527, lr_0 = 8.5461e-04
Validation prc-auc = 0.353217
Epoch 100
Validation prc-auc = 0.365869
Epoch 101
Validation prc-auc = 0.414498
Epoch 102
Validation prc-auc = 0.297032
Epoch 103
Validation prc-auc = 0.353834
Epoch 104
Loss = 1.0297e-01, PNorm = 81.1150, GNorm = 0.7676, lr_0 = 8.4730e-04
Validation prc-auc = 0.407735
Epoch 105
Validation prc-auc = 0.443703
Epoch 106
Validation prc-auc = 0.397582
Epoch 107
Validation prc-auc = 0.403729
Epoch 108
Validation prc-auc = 0.455315
Epoch 109
Loss = 8.4131e-03, PNorm = 81.3371, GNorm = 0.1758, lr_0 = 8.4006e-04
Validation prc-auc = 0.452657
Epoch 110
Validation prc-auc = 0.479678
Epoch 111
Validation prc-auc = 0.448395
Epoch 112
Validation prc-auc = 0.456966
Epoch 113
Validation prc-auc = 0.453840
Epoch 114
Loss = 9.2307e-03, PNorm = 81.5047, GNorm = 0.0386, lr_0 = 8.3288e-04
Validation prc-auc = 0.448302
Epoch 115
Validation prc-auc = 0.445971
Epoch 116
Validation prc-auc = 0.444017
Epoch 117
Validation prc-auc = 0.443793
Epoch 118
Validation prc-auc = 0.431126
Epoch 119
Loss = 5.7801e-03, PNorm = 81.6396, GNorm = 0.0849, lr_0 = 8.2576e-04
Validation prc-auc = 0.430433
Epoch 120
Validation prc-auc = 0.442448
Epoch 121
Validation prc-auc = 0.442376
Epoch 122
Validation prc-auc = 0.442272
Epoch 123
Validation prc-auc = 0.429349
Epoch 124
Loss = 1.7139e-02, PNorm = 81.7527, GNorm = 0.2289, lr_0 = 8.1870e-04
Validation prc-auc = 0.424325
Epoch 125
Validation prc-auc = 0.423894
Epoch 126
Validation prc-auc = 0.426298
Epoch 127
Validation prc-auc = 0.376443
Epoch 128
Validation prc-auc = 0.377087
Epoch 129
Loss = 1.1969e-02, PNorm = 81.8429, GNorm = 0.0915, lr_0 = 8.1170e-04
Validation prc-auc = 0.366199
Epoch 130
Validation prc-auc = 0.360646
Epoch 131
Validation prc-auc = 0.325544
Epoch 132
Validation prc-auc = 0.435225
Epoch 133
Validation prc-auc = 0.445312
Epoch 134
Loss = 3.0710e-02, PNorm = 81.9726, GNorm = 1.2985, lr_0 = 8.0476e-04
Validation prc-auc = 0.393607
Epoch 135
Validation prc-auc = 0.400328
Epoch 136
Validation prc-auc = 0.365722
Epoch 137
Validation prc-auc = 0.375207
Epoch 138
Validation prc-auc = 0.432007
Epoch 139
Loss = 1.3926e-02, PNorm = 82.1519, GNorm = 0.1901, lr_0 = 7.9788e-04
Validation prc-auc = 0.459411
Epoch 140
Validation prc-auc = 0.470095
Epoch 141
Validation prc-auc = 0.469853
Epoch 142
Validation prc-auc = 0.469239
Epoch 143
Validation prc-auc = 0.439189
Epoch 144
Loss = 1.8510e-02, PNorm = 82.2988, GNorm = 0.3238, lr_0 = 7.9106e-04
Validation prc-auc = 0.383324
Epoch 145
Validation prc-auc = 0.379013
Epoch 146
Validation prc-auc = 0.350593
Epoch 147
Validation prc-auc = 0.325442
Epoch 148
Validation prc-auc = 0.313913
Epoch 149
Loss = 3.4927e-02, PNorm = 82.4201, GNorm = 0.0349, lr_0 = 7.8430e-04
Validation prc-auc = 0.384400
Epoch 150
Validation prc-auc = 0.385388
Epoch 151
Validation prc-auc = 0.392818
Epoch 152
Validation prc-auc = 0.391699
Epoch 153
Validation prc-auc = 0.400129
Epoch 154
Loss = 2.4262e-03, PNorm = 82.5698, GNorm = 0.0670, lr_0 = 7.7759e-04
Validation prc-auc = 0.400763
Epoch 155
Validation prc-auc = 0.398033
Epoch 156
Validation prc-auc = 0.381738
Epoch 157
Validation prc-auc = 0.367867
Epoch 158
Validation prc-auc = 0.403697
Epoch 159
Loss = 1.5265e-02, PNorm = 82.7185, GNorm = 0.3371, lr_0 = 7.7095e-04
Validation prc-auc = 0.420813
Epoch 160
Validation prc-auc = 0.421065
Epoch 161
Validation prc-auc = 0.402766
Epoch 162
Validation prc-auc = 0.361004
Epoch 163
Validation prc-auc = 0.360297
Epoch 164
Loss = 3.7083e-03, PNorm = 82.8439, GNorm = 0.0098, lr_0 = 7.6436e-04
Validation prc-auc = 0.365241
Epoch 165
Validation prc-auc = 0.359787
Epoch 166
Validation prc-auc = 0.368511
Epoch 167
Validation prc-auc = 0.374373
Epoch 168
Validation prc-auc = 0.374017
Epoch 169
Loss = 1.4935e-03, PNorm = 82.9272, GNorm = 0.0428, lr_0 = 7.5782e-04
Validation prc-auc = 0.374029
Epoch 170
Validation prc-auc = 0.373906
Epoch 171
Validation prc-auc = 0.368307
Epoch 172
Validation prc-auc = 0.359908
Epoch 173
Validation prc-auc = 0.359833
Epoch 174
Loss = 9.8932e-04, PNorm = 82.9750, GNorm = 0.1255, lr_0 = 7.5134e-04
Validation prc-auc = 0.374279
Epoch 175
Validation prc-auc = 0.374739
Epoch 176
Validation prc-auc = 0.374964
Epoch 177
Validation prc-auc = 0.374982
Epoch 178
Validation prc-auc = 0.370710
Epoch 179
Loss = 4.4592e-04, PNorm = 83.0050, GNorm = 0.0109, lr_0 = 7.4492e-04
Validation prc-auc = 0.370710
Epoch 180
Validation prc-auc = 0.370853
Epoch 181
Validation prc-auc = 0.370549
Epoch 182
Validation prc-auc = 0.370637
Epoch 183
Validation prc-auc = 0.374982
Epoch 184
Loss = 2.5559e-04, PNorm = 83.0223, GNorm = 0.0149, lr_0 = 7.3855e-04
Validation prc-auc = 0.374843
Epoch 185
Validation prc-auc = 0.374934
Epoch 186
Validation prc-auc = 0.370510
Epoch 187
Validation prc-auc = 0.370718
Epoch 188
Validation prc-auc = 0.370714
Epoch 189
Loss = 1.9279e-04, PNorm = 83.0366, GNorm = 0.0041, lr_0 = 7.3224e-04
Validation prc-auc = 0.370790
Epoch 190
Validation prc-auc = 0.370790
Epoch 191
Validation prc-auc = 0.370937
Epoch 192
Validation prc-auc = 0.370715
Epoch 193
Validation prc-auc = 0.370555
Epoch 194
Loss = 1.6523e-04, PNorm = 83.0474, GNorm = 0.0040, lr_0 = 7.2598e-04
Validation prc-auc = 0.370490
Epoch 195
Validation prc-auc = 0.370339
Epoch 196
Validation prc-auc = 0.370192
Epoch 197
Validation prc-auc = 0.370192
Epoch 198
Validation prc-auc = 0.370119
Epoch 199
Loss = 1.3939e-04, PNorm = 83.0565, GNorm = 0.0044, lr_0 = 7.1977e-04
Validation prc-auc = 0.370199
Epoch 200
Validation prc-auc = 0.370199
Epoch 201
Validation prc-auc = 0.370199
Epoch 202
Validation prc-auc = 0.370346
Epoch 203
Validation prc-auc = 0.370346
Epoch 204
Loss = 1.0273e-04, PNorm = 83.0636, GNorm = 0.0019, lr_0 = 7.1362e-04
Validation prc-auc = 0.370103
Epoch 205
Validation prc-auc = 0.370251
Epoch 206
Validation prc-auc = 0.370398
Epoch 207
Validation prc-auc = 0.370251
Epoch 208
Validation prc-auc = 0.370166
Epoch 209
Loss = 4.0726e-04, PNorm = 83.0707, GNorm = 0.0027, lr_0 = 7.0752e-04
Validation prc-auc = 0.370239
Epoch 210
Validation prc-auc = 0.370239
Epoch 211
Validation prc-auc = 0.370239
Epoch 212
Validation prc-auc = 0.370239
Epoch 213
Validation prc-auc = 0.370079
Epoch 214
Loss = 2.0978e-04, PNorm = 83.0788, GNorm = 0.0027, lr_0 = 7.0147e-04
Validation prc-auc = 0.370164
Epoch 215
Validation prc-auc = 0.370164
Epoch 216
Validation prc-auc = 0.370022
Epoch 217
Validation prc-auc = 0.370022
Epoch 218
Validation prc-auc = 0.370103
Epoch 219
Loss = 9.7985e-05, PNorm = 83.0858, GNorm = 0.0024, lr_0 = 6.9548e-04
Validation prc-auc = 0.370103
Epoch 220
Validation prc-auc = 0.370103
Epoch 221
Validation prc-auc = 0.369806
Epoch 222
Validation prc-auc = 0.369664
Epoch 223
Validation prc-auc = 0.369664
Epoch 224
Loss = 6.3118e-05, PNorm = 83.0921, GNorm = 0.0018, lr_0 = 6.8953e-04
Validation prc-auc = 0.369664
Epoch 225
Validation prc-auc = 0.369737
Epoch 226
Validation prc-auc = 0.369977
Epoch 227
Validation prc-auc = 0.370312
Epoch 228
Validation prc-auc = 0.370167
Epoch 229
Loss = 2.2701e-04, PNorm = 83.0989, GNorm = 0.0133, lr_0 = 6.8364e-04
Validation prc-auc = 0.370119
Epoch 230
Validation prc-auc = 0.370291
Epoch 231
Validation prc-auc = 0.370436
Epoch 232
Validation prc-auc = 0.370345
Epoch 233
Validation prc-auc = 0.369852
Epoch 234
Loss = 8.3606e-05, PNorm = 83.1055, GNorm = 0.0015, lr_0 = 6.7779e-04
Validation prc-auc = 0.370010
Epoch 235
Validation prc-auc = 0.370010
Epoch 236
Validation prc-auc = 0.370010
Epoch 237
Validation prc-auc = 0.370188
Epoch 238
Validation prc-auc = 0.370188
Epoch 239
Loss = 5.7847e-05, PNorm = 83.1120, GNorm = 0.0010, lr_0 = 6.7200e-04
Validation prc-auc = 0.370188
Epoch 240
Validation prc-auc = 0.370188
Epoch 241
Validation prc-auc = 0.370273
Epoch 242
Validation prc-auc = 0.370544
Epoch 243
Validation prc-auc = 0.370544
Epoch 244
Loss = 8.6675e-05, PNorm = 83.1189, GNorm = 0.0024, lr_0 = 6.6625e-04
Validation prc-auc = 0.370634
Epoch 245
Validation prc-auc = 0.370634
Epoch 246
Validation prc-auc = 0.370544
Epoch 247
Validation prc-auc = 0.370634
Epoch 248
Validation prc-auc = 0.370727
Epoch 249
Loss = 5.7651e-05, PNorm = 83.1266, GNorm = 0.0012, lr_0 = 6.6056e-04
Validation prc-auc = 0.371080
Epoch 250
Validation prc-auc = 0.371030
Epoch 251
Validation prc-auc = 0.371174
Epoch 252
Validation prc-auc = 0.371037
Epoch 253
Validation prc-auc = 0.370815
Epoch 254
Loss = 5.4538e-05, PNorm = 83.1349, GNorm = 0.0012, lr_0 = 6.5491e-04
Validation prc-auc = 0.370914
Epoch 255
Validation prc-auc = 0.370914
Epoch 256
Validation prc-auc = 0.370788
Epoch 257
Validation prc-auc = 0.370983
Epoch 258
Validation prc-auc = 0.370609
Epoch 259
Loss = 6.6096e-05, PNorm = 83.1429, GNorm = 0.0027, lr_0 = 6.4931e-04
Validation prc-auc = 0.370491
Epoch 260
Validation prc-auc = 0.370618
Epoch 261
Validation prc-auc = 0.370618
Epoch 262
Validation prc-auc = 0.370618
Epoch 263
Validation prc-auc = 0.370817
Epoch 264
Loss = 2.4038e-05, PNorm = 83.1497, GNorm = 0.0009, lr_0 = 6.4376e-04
Validation prc-auc = 0.370716
Epoch 265
Validation prc-auc = 0.370807
Epoch 266
Validation prc-auc = 0.370807
Epoch 267
Validation prc-auc = 0.370984
Epoch 268
Validation prc-auc = 0.371103
Epoch 269
Loss = 2.6604e-05, PNorm = 83.1559, GNorm = 0.0009, lr_0 = 6.3826e-04
Validation prc-auc = 0.371184
Epoch 270
Validation prc-auc = 0.371393
Epoch 271
Validation prc-auc = 0.371393
Epoch 272
Validation prc-auc = 0.371185
Epoch 273
Validation prc-auc = 0.370988
Epoch 274
Loss = 1.9889e-05, PNorm = 83.1628, GNorm = 0.0010, lr_0 = 6.3280e-04
Validation prc-auc = 0.370786
Epoch 275
Validation prc-auc = 0.370595
Epoch 276
Validation prc-auc = 0.370417
Epoch 277
Validation prc-auc = 0.370387
Epoch 278
Validation prc-auc = 0.370481
Epoch 279
Loss = 2.2575e-05, PNorm = 83.1692, GNorm = 0.0010, lr_0 = 6.2739e-04
Validation prc-auc = 0.370582
Epoch 280
Validation prc-auc = 0.370481
Epoch 281
Validation prc-auc = 0.370143
Epoch 282
Validation prc-auc = 0.370619
Epoch 283
Validation prc-auc = 0.370715
Epoch 284
Loss = 3.3003e-05, PNorm = 83.1732, GNorm = 0.0007, lr_0 = 6.2203e-04
Validation prc-auc = 0.370814
Epoch 285
Validation prc-auc = 0.370808
Epoch 286
Validation prc-auc = 0.371004
Epoch 287
Validation prc-auc = 0.370802
Epoch 288
Validation prc-auc = 0.378243
Epoch 289
Loss = 1.9376e-05, PNorm = 83.1781, GNorm = 0.0007, lr_0 = 6.1671e-04
Validation prc-auc = 0.378454
Epoch 290
Validation prc-auc = 0.378373
Epoch 291
Validation prc-auc = 0.378373
Epoch 292
Validation prc-auc = 0.378575
Epoch 293
Validation prc-auc = 0.378676
Epoch 294
Loss = 1.5605e-05, PNorm = 83.1833, GNorm = 0.0007, lr_0 = 6.1144e-04
Validation prc-auc = 0.378882
Epoch 295
Validation prc-auc = 0.378382
Epoch 296
Validation prc-auc = 0.378388
Epoch 297
Validation prc-auc = 0.378352
Epoch 298
Validation prc-auc = 0.378263
Epoch 299
Loss = 1.0794e-05, PNorm = 83.1887, GNorm = 0.0004, lr_0 = 6.0621e-04
Validation prc-auc = 0.378198
Model 0 best validation prc-auc = 0.555871 on epoch 19
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.524572
Ensemble test prc-auc = 0.524572
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.085601
Epoch 1
Validation prc-auc = 0.093835
Epoch 2
Validation prc-auc = 0.177745
Epoch 3
Validation prc-auc = 0.276865
Epoch 4
Loss = 6.5966e-01, PNorm = 73.7894, GNorm = 0.3160, lr_0 = 6.5000e-04
Validation prc-auc = 0.382813
Epoch 5
Validation prc-auc = 0.275798
Epoch 6
Validation prc-auc = 0.410922
Epoch 7
Validation prc-auc = 0.425544
Epoch 8
Validation prc-auc = 0.231979
Epoch 9
Loss = 5.1281e-01, PNorm = 74.0920, GNorm = 0.4651, lr_0 = 9.9743e-04
Validation prc-auc = 0.441224
Epoch 10
Validation prc-auc = 0.455420
Epoch 11
Validation prc-auc = 0.511488
Epoch 12
Validation prc-auc = 0.442009
Epoch 13
Validation prc-auc = 0.437349
Epoch 14
Loss = 4.9964e-01, PNorm = 74.5110, GNorm = 0.5597, lr_0 = 9.8890e-04
Validation prc-auc = 0.497582
Epoch 15
Validation prc-auc = 0.512286
Epoch 16
Validation prc-auc = 0.518286
Epoch 17
Validation prc-auc = 0.531393
Epoch 18
Validation prc-auc = 0.529731
Epoch 19
Loss = 3.9904e-01, PNorm = 74.9766, GNorm = 0.4384, lr_0 = 9.8045e-04
Validation prc-auc = 0.514849
Epoch 20
Validation prc-auc = 0.533909
Epoch 21
Validation prc-auc = 0.505984
Epoch 22
Validation prc-auc = 0.523831
Epoch 23
Validation prc-auc = 0.516421
Epoch 24
Loss = 2.9523e-01, PNorm = 75.4183, GNorm = 0.8190, lr_0 = 9.7207e-04
Validation prc-auc = 0.511869
Epoch 25
Validation prc-auc = 0.510002
Epoch 26
Validation prc-auc = 0.494470
Epoch 27
Validation prc-auc = 0.508705
Epoch 28
Validation prc-auc = 0.465986
Epoch 29
Loss = 3.6701e-01, PNorm = 75.9051, GNorm = 8.9986, lr_0 = 9.6376e-04
Validation prc-auc = 0.477923
Epoch 30
Validation prc-auc = 0.435842
Epoch 31
Validation prc-auc = 0.478086
Epoch 32
Validation prc-auc = 0.528570
Epoch 33
Validation prc-auc = 0.526661
Epoch 34
Loss = 3.2310e-01, PNorm = 76.3589, GNorm = 1.0227, lr_0 = 9.5552e-04
Validation prc-auc = 0.512560
Epoch 35
Validation prc-auc = 0.468235
Epoch 36
Validation prc-auc = 0.447555
Epoch 37
Validation prc-auc = 0.439539
Epoch 38
Validation prc-auc = 0.462609
Epoch 39
Loss = 2.3842e-01, PNorm = 76.8636, GNorm = 1.6938, lr_0 = 9.4735e-04
Validation prc-auc = 0.434989
Epoch 40
Validation prc-auc = 0.398908
Epoch 41
Validation prc-auc = 0.443040
Epoch 42
Validation prc-auc = 0.462472
Epoch 43
Validation prc-auc = 0.461926
Epoch 44
Loss = 9.6826e-02, PNorm = 77.3225, GNorm = 0.5855, lr_0 = 9.3925e-04
Validation prc-auc = 0.393251
Epoch 45
Validation prc-auc = 0.436626
Epoch 46
Validation prc-auc = 0.440829
Epoch 47
Validation prc-auc = 0.382631
Epoch 48
Validation prc-auc = 0.400083
Epoch 49
Loss = 1.9162e-01, PNorm = 77.6938, GNorm = 1.9453, lr_0 = 9.3122e-04
Validation prc-auc = 0.410215
Epoch 50
Validation prc-auc = 0.467383
Epoch 51
Validation prc-auc = 0.471624
Epoch 52
Validation prc-auc = 0.469457
Epoch 53
Validation prc-auc = 0.441979
Epoch 54
Loss = 9.0263e-02, PNorm = 78.0276, GNorm = 0.9809, lr_0 = 9.2326e-04
Validation prc-auc = 0.391282
Epoch 55
Validation prc-auc = 0.446776
Epoch 56
Validation prc-auc = 0.395025
Epoch 57
Validation prc-auc = 0.383808
Epoch 58
Validation prc-auc = 0.356605
Epoch 59
Loss = 1.6868e-01, PNorm = 78.3375, GNorm = 1.3271, lr_0 = 9.1537e-04
Validation prc-auc = 0.451179
Epoch 60
Validation prc-auc = 0.408169
Epoch 61
Validation prc-auc = 0.423897
Epoch 62
Validation prc-auc = 0.462432
Epoch 63
Validation prc-auc = 0.471704
Epoch 64
Loss = 7.8277e-02, PNorm = 78.5955, GNorm = 0.3471, lr_0 = 9.0754e-04
Validation prc-auc = 0.376618
Epoch 65
Validation prc-auc = 0.424759
Epoch 66
Validation prc-auc = 0.430735
Epoch 67
Validation prc-auc = 0.371362
Epoch 68
Validation prc-auc = 0.410561
Epoch 69
Loss = 3.1616e-02, PNorm = 78.8399, GNorm = 0.4895, lr_0 = 8.9978e-04
Validation prc-auc = 0.427044
Epoch 70
Validation prc-auc = 0.447076
Epoch 71
Validation prc-auc = 0.472168
Epoch 72
Validation prc-auc = 0.430562
Epoch 73
Validation prc-auc = 0.465650
Epoch 74
Loss = 1.2452e-01, PNorm = 79.1040, GNorm = 0.3072, lr_0 = 8.9209e-04
Validation prc-auc = 0.473467
Epoch 75
Validation prc-auc = 0.390190
Epoch 76
Validation prc-auc = 0.370291
Epoch 77
Validation prc-auc = 0.310518
Epoch 78
Validation prc-auc = 0.311935
Epoch 79
Loss = 7.2552e-02, PNorm = 79.3636, GNorm = 1.0864, lr_0 = 8.8447e-04
Validation prc-auc = 0.296286
Epoch 80
Validation prc-auc = 0.289056
Epoch 81
Validation prc-auc = 0.307765
Epoch 82
Validation prc-auc = 0.341705
Epoch 83
Validation prc-auc = 0.358604
Epoch 84
Loss = 4.2426e-02, PNorm = 79.5767, GNorm = 0.8494, lr_0 = 8.7691e-04
Validation prc-auc = 0.365188
Epoch 85
Validation prc-auc = 0.381761
Epoch 86
Validation prc-auc = 0.387776
Epoch 87
Validation prc-auc = 0.388874
Epoch 88
Validation prc-auc = 0.388502
Epoch 89
Loss = 1.0866e-02, PNorm = 79.7670, GNorm = 0.3965, lr_0 = 8.6941e-04
Validation prc-auc = 0.388206
Epoch 90
Validation prc-auc = 0.372741
Epoch 91
Validation prc-auc = 0.340448
Epoch 92
Validation prc-auc = 0.338856
Epoch 93
Validation prc-auc = 0.339261
Epoch 94
Loss = 2.0374e-02, PNorm = 79.9114, GNorm = 0.2739, lr_0 = 8.6198e-04
Validation prc-auc = 0.337249
Epoch 95
Validation prc-auc = 0.326231
Epoch 96
Validation prc-auc = 0.304952
Epoch 97
Validation prc-auc = 0.339226
Epoch 98
Validation prc-auc = 0.339013
Epoch 99
Loss = 3.0827e-02, PNorm = 80.0340, GNorm = 0.2100, lr_0 = 8.5461e-04
Validation prc-auc = 0.360829
Epoch 100
Validation prc-auc = 0.360172
Epoch 101
Validation prc-auc = 0.362378
Epoch 102
Validation prc-auc = 0.359254
Epoch 103
Validation prc-auc = 0.331972
Epoch 104
Loss = 9.3571e-03, PNorm = 80.1975, GNorm = 0.2071, lr_0 = 8.4730e-04
Validation prc-auc = 0.345258
Epoch 105
Validation prc-auc = 0.373355
Epoch 106
Validation prc-auc = 0.375777
Epoch 107
Validation prc-auc = 0.378309
Epoch 108
Validation prc-auc = 0.377434
Epoch 109
Loss = 1.3914e-02, PNorm = 80.3544, GNorm = 0.5483, lr_0 = 8.4006e-04
Validation prc-auc = 0.375389
Epoch 110
Validation prc-auc = 0.373776
Epoch 111
Validation prc-auc = 0.374546
Epoch 112
Validation prc-auc = 0.377162
Epoch 113
Validation prc-auc = 0.373327
Epoch 114
Loss = 3.7260e-02, PNorm = 80.5144, GNorm = 0.4139, lr_0 = 8.3288e-04
Validation prc-auc = 0.368294
Epoch 115
Validation prc-auc = 0.366453
Epoch 116
Validation prc-auc = 0.364347
Epoch 117
Validation prc-auc = 0.363887
Epoch 118
Validation prc-auc = 0.363720
Epoch 119
Loss = 2.4904e-02, PNorm = 80.6574, GNorm = 0.1717, lr_0 = 8.2576e-04
Validation prc-auc = 0.358540
Epoch 120
Validation prc-auc = 0.363082
Epoch 121
Validation prc-auc = 0.342225
Epoch 122
Validation prc-auc = 0.341880
Epoch 123
Validation prc-auc = 0.342099
Epoch 124
Loss = 3.2496e-03, PNorm = 80.7752, GNorm = 0.0495, lr_0 = 8.1870e-04
Validation prc-auc = 0.361925
Epoch 125
Validation prc-auc = 0.357003
Epoch 126
Validation prc-auc = 0.357375
Epoch 127
Validation prc-auc = 0.346031
Epoch 128
Validation prc-auc = 0.346543
Epoch 129
Loss = 1.7770e-03, PNorm = 80.8605, GNorm = 0.0501, lr_0 = 8.1170e-04
Validation prc-auc = 0.346649
Epoch 130
Validation prc-auc = 0.347109
Epoch 131
Validation prc-auc = 0.347801
Epoch 132
Validation prc-auc = 0.338654
Epoch 133
Validation prc-auc = 0.345581
Epoch 134
Loss = 1.0095e-03, PNorm = 80.9227, GNorm = 0.0312, lr_0 = 8.0476e-04
Validation prc-auc = 0.345619
Epoch 135
Validation prc-auc = 0.355642
Epoch 136
Validation prc-auc = 0.355984
Epoch 137
Validation prc-auc = 0.356551
Epoch 138
Validation prc-auc = 0.362434
Epoch 139
Loss = 2.9670e-04, PNorm = 80.9588, GNorm = 0.0085, lr_0 = 7.9788e-04
Validation prc-auc = 0.353188
Epoch 140
Validation prc-auc = 0.353229
Epoch 141
Validation prc-auc = 0.358752
Epoch 142
Validation prc-auc = 0.358472
Epoch 143
Validation prc-auc = 0.353358
Epoch 144
Loss = 2.6983e-04, PNorm = 80.9806, GNorm = 0.0051, lr_0 = 7.9106e-04
Validation prc-auc = 0.353330
Epoch 145
Validation prc-auc = 0.363343
Epoch 146
Validation prc-auc = 0.363890
Epoch 147
Validation prc-auc = 0.364224
Epoch 148
Validation prc-auc = 0.364051
Epoch 149
Loss = 4.2816e-04, PNorm = 80.9977, GNorm = 0.0062, lr_0 = 7.8430e-04
Validation prc-auc = 0.364218
Epoch 150
Validation prc-auc = 0.354292
Epoch 151
Validation prc-auc = 0.354251
Epoch 152
Validation prc-auc = 0.364042
Epoch 153
Validation prc-auc = 0.363884
Epoch 154
Loss = 3.1877e-04, PNorm = 81.0126, GNorm = 0.0115, lr_0 = 7.7759e-04
Validation prc-auc = 0.343721
Epoch 155
Validation prc-auc = 0.332707
Epoch 156
Validation prc-auc = 0.332707
Epoch 157
Validation prc-auc = 0.332447
Epoch 158
Validation prc-auc = 0.332373
Epoch 159
Loss = 1.2122e-04, PNorm = 81.0242, GNorm = 0.0057, lr_0 = 7.7095e-04
Validation prc-auc = 0.332536
Epoch 160
Validation prc-auc = 0.332144
Epoch 161
Validation prc-auc = 0.332009
Epoch 162
Validation prc-auc = 0.332009
Epoch 163
Validation prc-auc = 0.331943
Epoch 164
Loss = 2.0259e-04, PNorm = 81.0331, GNorm = 0.0032, lr_0 = 7.6436e-04
Validation prc-auc = 0.332011
Epoch 165
Validation prc-auc = 0.332080
Epoch 166
Validation prc-auc = 0.332329
Epoch 167
Validation prc-auc = 0.333162
Epoch 168
Validation prc-auc = 0.333343
Epoch 169
Loss = 2.1867e-04, PNorm = 81.0423, GNorm = 0.0069, lr_0 = 7.5782e-04
Validation prc-auc = 0.355006
Epoch 170
Validation prc-auc = 0.355020
Epoch 171
Validation prc-auc = 0.364310
Epoch 172
Validation prc-auc = 0.364310
Epoch 173
Validation prc-auc = 0.354935
Epoch 174
Loss = 1.2049e-04, PNorm = 81.0502, GNorm = 0.0038, lr_0 = 7.5134e-04
Validation prc-auc = 0.354935
Epoch 175
Validation prc-auc = 0.355019
Epoch 176
Validation prc-auc = 0.355019
Epoch 177
Validation prc-auc = 0.355019
Epoch 178
Validation prc-auc = 0.355019
Epoch 179
Loss = 1.5272e-04, PNorm = 81.0564, GNorm = 0.0103, lr_0 = 7.4492e-04
Validation prc-auc = 0.355280
Epoch 180
Validation prc-auc = 0.355211
Epoch 181
Validation prc-auc = 0.355124
Epoch 182
Validation prc-auc = 0.355193
Epoch 183
Validation prc-auc = 0.355193
Epoch 184
Loss = 1.1538e-04, PNorm = 81.0622, GNorm = 0.0032, lr_0 = 7.3855e-04
Validation prc-auc = 0.355193
Epoch 185
Validation prc-auc = 0.355280
Epoch 186
Validation prc-auc = 0.350936
Epoch 187
Validation prc-auc = 0.350936
Epoch 188
Validation prc-auc = 0.350936
Epoch 189
Loss = 1.0503e-04, PNorm = 81.0680, GNorm = 0.0031, lr_0 = 7.3224e-04
Validation prc-auc = 0.351006
Epoch 190
Validation prc-auc = 0.351006
Epoch 191
Validation prc-auc = 0.350919
Epoch 192
Validation prc-auc = 0.340403
Epoch 193
Validation prc-auc = 0.340403
Epoch 194
Loss = 1.1579e-04, PNorm = 81.0731, GNorm = 0.0024, lr_0 = 7.2598e-04
Validation prc-auc = 0.340219
Epoch 195
Validation prc-auc = 0.340219
Epoch 196
Validation prc-auc = 0.340219
Epoch 197
Validation prc-auc = 0.340219
Epoch 198
Validation prc-auc = 0.340219
Epoch 199
Loss = 6.0568e-05, PNorm = 81.0780, GNorm = 0.0015, lr_0 = 7.1977e-04
Validation prc-auc = 0.340150
Epoch 200
Validation prc-auc = 0.340082
Epoch 201
Validation prc-auc = 0.340157
Epoch 202
Validation prc-auc = 0.340157
Epoch 203
Validation prc-auc = 0.340157
Epoch 204
Loss = 5.4629e-05, PNorm = 81.0823, GNorm = 0.0019, lr_0 = 7.1362e-04
Validation prc-auc = 0.340089
Epoch 205
Validation prc-auc = 0.340175
Epoch 206
Validation prc-auc = 0.340175
Epoch 207
Validation prc-auc = 0.340175
Epoch 208
Validation prc-auc = 0.340175
Epoch 209
Loss = 1.0308e-04, PNorm = 81.0866, GNorm = 0.0025, lr_0 = 7.0752e-04
Validation prc-auc = 0.340176
Epoch 210
Validation prc-auc = 0.340171
Epoch 211
Validation prc-auc = 0.336774
Epoch 212
Validation prc-auc = 0.336841
Epoch 213
Validation prc-auc = 0.336841
Epoch 214
Loss = 1.2458e-04, PNorm = 81.0909, GNorm = 0.0062, lr_0 = 7.0147e-04
Validation prc-auc = 0.336767
Epoch 215
Validation prc-auc = 0.336697
Epoch 216
Validation prc-auc = 0.336629
Epoch 217
Validation prc-auc = 0.336562
Epoch 218
Validation prc-auc = 0.336562
Epoch 219
Loss = 9.1989e-05, PNorm = 81.0951, GNorm = 0.0069, lr_0 = 6.9548e-04
Validation prc-auc = 0.336711
Epoch 220
Validation prc-auc = 0.336849
Epoch 221
Validation prc-auc = 0.336849
Epoch 222
Validation prc-auc = 0.336925
Epoch 223
Validation prc-auc = 0.336925
Epoch 224
Loss = 5.9770e-05, PNorm = 81.0991, GNorm = 0.0035, lr_0 = 6.8953e-04
Validation prc-auc = 0.336737
Epoch 225
Validation prc-auc = 0.347376
Epoch 226
Validation prc-auc = 0.347576
Epoch 227
Validation prc-auc = 0.347698
Epoch 228
Validation prc-auc = 0.347698
Epoch 229
Loss = 4.7548e-05, PNorm = 81.1033, GNorm = 0.0017, lr_0 = 6.8364e-04
Validation prc-auc = 0.347442
Epoch 230
Validation prc-auc = 0.347442
Epoch 231
Validation prc-auc = 0.347442
Epoch 232
Validation prc-auc = 0.347442
Epoch 233
Validation prc-auc = 0.347442
Epoch 234
Loss = 5.6263e-05, PNorm = 81.1074, GNorm = 0.0034, lr_0 = 6.7779e-04
Validation prc-auc = 0.347442
Epoch 235
Validation prc-auc = 0.347838
Epoch 236
Validation prc-auc = 0.347838
Epoch 237
Validation prc-auc = 0.347838
Epoch 238
Validation prc-auc = 0.347838
Epoch 239
Loss = 4.2126e-05, PNorm = 81.1113, GNorm = 0.0015, lr_0 = 6.7200e-04
Validation prc-auc = 0.347838
Epoch 240
Validation prc-auc = 0.347838
Epoch 241
Validation prc-auc = 0.347838
Epoch 242
Validation prc-auc = 0.347740
Epoch 243
Validation prc-auc = 0.347740
Epoch 244
Loss = 5.4760e-05, PNorm = 81.1155, GNorm = 0.0015, lr_0 = 6.6625e-04
Validation prc-auc = 0.337184
Epoch 245
Validation prc-auc = 0.337184
Epoch 246
Validation prc-auc = 0.337184
Epoch 247
Validation prc-auc = 0.337184
Epoch 248
Validation prc-auc = 0.337184
Epoch 249
Loss = 8.0535e-05, PNorm = 81.1193, GNorm = 0.0012, lr_0 = 6.6056e-04
Validation prc-auc = 0.337184
Epoch 250
Validation prc-auc = 0.337184
Epoch 251
Validation prc-auc = 0.337184
Epoch 252
Validation prc-auc = 0.337184
Epoch 253
Validation prc-auc = 0.337184
Epoch 254
Loss = 3.9555e-05, PNorm = 81.1227, GNorm = 0.0011, lr_0 = 6.5491e-04
Validation prc-auc = 0.337401
Epoch 255
Validation prc-auc = 0.337401
Epoch 256
Validation prc-auc = 0.337401
Epoch 257
Validation prc-auc = 0.337401
Epoch 258
Validation prc-auc = 0.337401
Epoch 259
Loss = 3.5761e-05, PNorm = 81.1262, GNorm = 0.0011, lr_0 = 6.4931e-04
Validation prc-auc = 0.337494
Epoch 260
Validation prc-auc = 0.337494
Epoch 261
Validation prc-auc = 0.337494
Epoch 262
Validation prc-auc = 0.337494
Epoch 263
Validation prc-auc = 0.337255
Epoch 264
Loss = 4.9128e-05, PNorm = 81.1301, GNorm = 0.0011, lr_0 = 6.4376e-04
Validation prc-auc = 0.337255
Epoch 265
Validation prc-auc = 0.326051
Epoch 266
Validation prc-auc = 0.326051
Epoch 267
Validation prc-auc = 0.326080
Epoch 268
Validation prc-auc = 0.325898
Epoch 269
Loss = 2.4182e-05, PNorm = 81.1345, GNorm = 0.0007, lr_0 = 6.3826e-04
Validation prc-auc = 0.325831
Epoch 270
Validation prc-auc = 0.359164
Epoch 271
Validation prc-auc = 0.359231
Epoch 272
Validation prc-auc = 0.375898
Epoch 273
Validation prc-auc = 0.375898
Epoch 274
Loss = 2.2075e-05, PNorm = 81.1378, GNorm = 0.0010, lr_0 = 6.3280e-04
Validation prc-auc = 0.359231
Epoch 275
Validation prc-auc = 0.375898
Epoch 276
Validation prc-auc = 0.375898
Epoch 277
Validation prc-auc = 0.375898
Epoch 278
Validation prc-auc = 0.375898
Epoch 279
Loss = 3.4236e-05, PNorm = 81.1415, GNorm = 0.0013, lr_0 = 6.2739e-04
Validation prc-auc = 0.375898
Epoch 280
Validation prc-auc = 0.375898
Epoch 281
Validation prc-auc = 0.375898
Epoch 282
Validation prc-auc = 0.375898
Epoch 283
Validation prc-auc = 0.375729
Epoch 284
Loss = 4.5500e-05, PNorm = 81.1455, GNorm = 0.0019, lr_0 = 6.2203e-04
Validation prc-auc = 0.375898
Epoch 285
Validation prc-auc = 0.375898
Epoch 286
Validation prc-auc = 0.375898
Epoch 287
Validation prc-auc = 0.387365
Epoch 288
Validation prc-auc = 0.387553
Epoch 289
Loss = 3.4542e-05, PNorm = 81.1490, GNorm = 0.0016, lr_0 = 6.1671e-04
Validation prc-auc = 0.387553
Epoch 290
Validation prc-auc = 0.387553
Epoch 291
Validation prc-auc = 0.387553
Epoch 292
Validation prc-auc = 0.398109
Epoch 293
Validation prc-auc = 0.381439
Epoch 294
Loss = 2.0075e-05, PNorm = 81.1523, GNorm = 0.0006, lr_0 = 6.1144e-04
Validation prc-auc = 0.381439
Epoch 295
Validation prc-auc = 0.398106
Epoch 296
Validation prc-auc = 0.381439
Epoch 297
Validation prc-auc = 0.381504
Epoch 298
Validation prc-auc = 0.381504
Epoch 299
Loss = 4.2128e-05, PNorm = 81.1558, GNorm = 0.0025, lr_0 = 6.0621e-04
Validation prc-auc = 0.381504
Model 0 best validation prc-auc = 0.533909 on epoch 20
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.604060
Ensemble test prc-auc = 0.604060
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.102458
Epoch 1
Validation prc-auc = 0.104767
Epoch 2
Validation prc-auc = 0.177468
Epoch 3
Validation prc-auc = 0.280726
Epoch 4
Loss = 6.6493e-01, PNorm = 73.7896, GNorm = 0.4883, lr_0 = 6.5000e-04
Validation prc-auc = 0.363312
Epoch 5
Validation prc-auc = 0.396299
Epoch 6
Validation prc-auc = 0.312519
Epoch 7
Validation prc-auc = 0.189213
Epoch 8
Validation prc-auc = 0.470929
Epoch 9
Loss = 6.0577e-01, PNorm = 74.0763, GNorm = 0.4946, lr_0 = 9.9743e-04
Validation prc-auc = 0.428980
Epoch 10
Validation prc-auc = 0.253652
Epoch 11
Validation prc-auc = 0.226554
Epoch 12
Validation prc-auc = 0.445238
Epoch 13
Validation prc-auc = 0.448454
Epoch 14
Loss = 5.3884e-01, PNorm = 74.4759, GNorm = 0.4432, lr_0 = 9.8890e-04
Validation prc-auc = 0.489844
Epoch 15
Validation prc-auc = 0.492541
Epoch 16
Validation prc-auc = 0.489768
Epoch 17
Validation prc-auc = 0.484803
Epoch 18
Validation prc-auc = 0.520296
Epoch 19
Loss = 4.5349e-01, PNorm = 74.8768, GNorm = 0.5118, lr_0 = 9.8045e-04
Validation prc-auc = 0.484191
Epoch 20
Validation prc-auc = 0.454104
Epoch 21
Validation prc-auc = 0.438837
Epoch 22
Validation prc-auc = 0.497983
Epoch 23
Validation prc-auc = 0.494185
Epoch 24
Loss = 4.4399e-01, PNorm = 75.2538, GNorm = 0.7687, lr_0 = 9.7207e-04
Validation prc-auc = 0.562308
Epoch 25
Validation prc-auc = 0.487537
Epoch 26
Validation prc-auc = 0.436507
Epoch 27
Validation prc-auc = 0.445410
Epoch 28
Validation prc-auc = 0.498460
Epoch 29
Loss = 3.8506e-01, PNorm = 75.6162, GNorm = 1.1861, lr_0 = 9.6376e-04
Validation prc-auc = 0.533918
Epoch 30
Validation prc-auc = 0.548779
Epoch 31
Validation prc-auc = 0.539075
Epoch 32
Validation prc-auc = 0.481977
Epoch 33
Validation prc-auc = 0.485117
Epoch 34
Loss = 2.5768e-01, PNorm = 76.0383, GNorm = 0.7215, lr_0 = 9.5552e-04
Validation prc-auc = 0.522207
Epoch 35
Validation prc-auc = 0.525941
Epoch 36
Validation prc-auc = 0.503064
Epoch 37
Validation prc-auc = 0.482781
Epoch 38
Validation prc-auc = 0.506810
Epoch 39
Loss = 3.2053e-01, PNorm = 76.4773, GNorm = 1.8123, lr_0 = 9.4735e-04
Validation prc-auc = 0.502181
Epoch 40
Validation prc-auc = 0.453521
Epoch 41
Validation prc-auc = 0.453423
Epoch 42
Validation prc-auc = 0.455153
Epoch 43
Validation prc-auc = 0.439151
Epoch 44
Loss = 2.3850e-01, PNorm = 76.9830, GNorm = 0.7471, lr_0 = 9.3925e-04
Validation prc-auc = 0.446075
Epoch 45
Validation prc-auc = 0.436664
Epoch 46
Validation prc-auc = 0.442978
Epoch 47
Validation prc-auc = 0.445569
Epoch 48
Validation prc-auc = 0.447452
Epoch 49
Loss = 7.1271e-02, PNorm = 77.4595, GNorm = 0.5607, lr_0 = 9.3122e-04
Validation prc-auc = 0.454193
Epoch 50
Validation prc-auc = 0.447819
Epoch 51
Validation prc-auc = 0.396313
Epoch 52
Validation prc-auc = 0.395360
Epoch 53
Validation prc-auc = 0.392874
Epoch 54
Loss = 7.1572e-02, PNorm = 77.8942, GNorm = 0.5185, lr_0 = 9.2326e-04
Validation prc-auc = 0.387519
Epoch 55
Validation prc-auc = 0.435503
Epoch 56
Validation prc-auc = 0.451034
Epoch 57
Validation prc-auc = 0.426822
Epoch 58
Validation prc-auc = 0.420795
Epoch 59
Loss = 6.8821e-02, PNorm = 78.2754, GNorm = 0.5471, lr_0 = 9.1537e-04
Validation prc-auc = 0.428288
Epoch 60
Validation prc-auc = 0.430040
Epoch 61
Validation prc-auc = 0.430975
Epoch 62
Validation prc-auc = 0.394345
Epoch 63
Validation prc-auc = 0.395975
Epoch 64
Loss = 3.3029e-02, PNorm = 78.5842, GNorm = 0.7978, lr_0 = 9.0754e-04
Validation prc-auc = 0.398000
Epoch 65
Validation prc-auc = 0.476589
Epoch 66
Validation prc-auc = 0.476127
Epoch 67
Validation prc-auc = 0.444440
Epoch 68
Validation prc-auc = 0.387230
Epoch 69
Loss = 1.6039e-02, PNorm = 78.8741, GNorm = 0.1537, lr_0 = 8.9978e-04
Validation prc-auc = 0.388924
Epoch 70
Validation prc-auc = 0.381289
Epoch 71
Validation prc-auc = 0.397523
Epoch 72
Validation prc-auc = 0.445933
Epoch 73
Validation prc-auc = 0.428263
Epoch 74
Loss = 4.9295e-02, PNorm = 79.1314, GNorm = 1.1252, lr_0 = 8.9209e-04
Validation prc-auc = 0.406767
Epoch 75
Validation prc-auc = 0.415264
Epoch 76
Validation prc-auc = 0.448180
Epoch 77
Validation prc-auc = 0.421675
Epoch 78
Validation prc-auc = 0.405360
Epoch 79
Loss = 3.2880e-02, PNorm = 79.3453, GNorm = 0.3458, lr_0 = 8.8447e-04
Validation prc-auc = 0.399997
Epoch 80
Validation prc-auc = 0.382165
Epoch 81
Validation prc-auc = 0.427198
Epoch 82
Validation prc-auc = 0.395878
Epoch 83
Validation prc-auc = 0.372664
Epoch 84
Loss = 4.3324e-02, PNorm = 79.5817, GNorm = 0.6487, lr_0 = 8.7691e-04
Validation prc-auc = 0.350747
Epoch 85
Validation prc-auc = 0.345369
Epoch 86
Validation prc-auc = 0.373403
Epoch 87
Validation prc-auc = 0.427159
Epoch 88
Validation prc-auc = 0.448377
Epoch 89
Loss = 1.1608e-01, PNorm = 79.8420, GNorm = 1.5188, lr_0 = 8.6941e-04
Validation prc-auc = 0.458427
Epoch 90
Validation prc-auc = 0.426734
Epoch 91
Validation prc-auc = 0.379006
Epoch 92
Validation prc-auc = 0.388060
Epoch 93
Validation prc-auc = 0.384474
Epoch 94
Loss = 4.7443e-02, PNorm = 80.0572, GNorm = 0.6736, lr_0 = 8.6198e-04
Validation prc-auc = 0.388094
Epoch 95
Validation prc-auc = 0.421773
Epoch 96
Validation prc-auc = 0.360729
Epoch 97
Validation prc-auc = 0.294275
Epoch 98
Validation prc-auc = 0.301175
Epoch 99
Loss = 3.7677e-02, PNorm = 80.2695, GNorm = 0.7533, lr_0 = 8.5461e-04
Validation prc-auc = 0.404493
Epoch 100
Validation prc-auc = 0.403608
Epoch 101
Validation prc-auc = 0.440906
Epoch 102
Validation prc-auc = 0.441951
Epoch 103
Validation prc-auc = 0.451007
Epoch 104
Loss = 4.7283e-02, PNorm = 80.4492, GNorm = 1.3811, lr_0 = 8.4730e-04
Validation prc-auc = 0.462665
Epoch 105
Validation prc-auc = 0.391599
Epoch 106
Validation prc-auc = 0.393732
Epoch 107
Validation prc-auc = 0.306396
Epoch 108
Validation prc-auc = 0.281995
Epoch 109
Loss = 2.2177e-02, PNorm = 80.6342, GNorm = 1.0962, lr_0 = 8.4006e-04
Validation prc-auc = 0.271691
Epoch 110
Validation prc-auc = 0.353860
Epoch 111
Validation prc-auc = 0.379885
Epoch 112
Validation prc-auc = 0.396262
Epoch 113
Validation prc-auc = 0.400909
Epoch 114
Loss = 2.9537e-02, PNorm = 80.8288, GNorm = 0.2648, lr_0 = 8.3288e-04
Validation prc-auc = 0.393903
Epoch 115
Validation prc-auc = 0.392590
Epoch 116
Validation prc-auc = 0.390757
Epoch 117
Validation prc-auc = 0.394277
Epoch 118
Validation prc-auc = 0.399737
Epoch 119
Loss = 5.9655e-03, PNorm = 81.0260, GNorm = 0.2274, lr_0 = 8.2576e-04
Validation prc-auc = 0.403687
Epoch 120
Validation prc-auc = 0.395107
Epoch 121
Validation prc-auc = 0.449409
Epoch 122
Validation prc-auc = 0.442456
Epoch 123
Validation prc-auc = 0.387718
Epoch 124
Loss = 1.7564e-02, PNorm = 81.2062, GNorm = 0.0541, lr_0 = 8.1870e-04
Validation prc-auc = 0.396391
Epoch 125
Validation prc-auc = 0.392852
Epoch 126
Validation prc-auc = 0.383690
Epoch 127
Validation prc-auc = 0.383393
Epoch 128
Validation prc-auc = 0.386013
Epoch 129
Loss = 2.7075e-03, PNorm = 81.3546, GNorm = 0.2306, lr_0 = 8.1170e-04
Validation prc-auc = 0.384745
Epoch 130
Validation prc-auc = 0.380649
Epoch 131
Validation prc-auc = 0.380251
Epoch 132
Validation prc-auc = 0.379515
Epoch 133
Validation prc-auc = 0.371653
Epoch 134
Loss = 2.1276e-03, PNorm = 81.4612, GNorm = 0.0585, lr_0 = 8.0476e-04
Validation prc-auc = 0.371640
Epoch 135
Validation prc-auc = 0.370673
Epoch 136
Validation prc-auc = 0.375456
Epoch 137
Validation prc-auc = 0.383964
Epoch 138
Validation prc-auc = 0.363887
Epoch 139
Loss = 1.7389e-03, PNorm = 81.5357, GNorm = 0.0657, lr_0 = 7.9788e-04
Validation prc-auc = 0.357659
Epoch 140
Validation prc-auc = 0.398809
Epoch 141
Validation prc-auc = 0.402052
Epoch 142
Validation prc-auc = 0.407642
Epoch 143
Validation prc-auc = 0.404342
Epoch 144
Loss = 1.6468e-03, PNorm = 81.6029, GNorm = 0.0424, lr_0 = 7.9106e-04
Validation prc-auc = 0.400282
Epoch 145
Validation prc-auc = 0.401727
Epoch 146
Validation prc-auc = 0.402673
Epoch 147
Validation prc-auc = 0.396698
Epoch 148
Validation prc-auc = 0.391428
Epoch 149
Loss = 3.9572e-03, PNorm = 81.6761, GNorm = 0.0160, lr_0 = 7.8430e-04
Validation prc-auc = 0.391306
Epoch 150
Validation prc-auc = 0.391435
Epoch 151
Validation prc-auc = 0.386947
Epoch 152
Validation prc-auc = 0.378598
Epoch 153
Validation prc-auc = 0.391947
Epoch 154
Loss = 1.1953e-03, PNorm = 81.7375, GNorm = 0.0351, lr_0 = 7.7759e-04
Validation prc-auc = 0.392212
Epoch 155
Validation prc-auc = 0.392363
Epoch 156
Validation prc-auc = 0.392672
Epoch 157
Validation prc-auc = 0.449710
Epoch 158
Validation prc-auc = 0.482636
Epoch 159
Loss = 1.2175e-03, PNorm = 81.7856, GNorm = 0.0730, lr_0 = 7.7095e-04
Validation prc-auc = 0.482133
Epoch 160
Validation prc-auc = 0.481774
Epoch 161
Validation prc-auc = 0.481950
Epoch 162
Validation prc-auc = 0.481056
Epoch 163
Validation prc-auc = 0.480648
Epoch 164
Loss = 8.5531e-03, PNorm = 81.8294, GNorm = 0.0145, lr_0 = 7.6436e-04
Validation prc-auc = 0.455248
Epoch 165
Validation prc-auc = 0.398631
Epoch 166
Validation prc-auc = 0.398215
Epoch 167
Validation prc-auc = 0.405825
Epoch 168
Validation prc-auc = 0.401894
Epoch 169
Loss = 4.7199e-04, PNorm = 81.8808, GNorm = 0.0247, lr_0 = 7.5782e-04
Validation prc-auc = 0.401390
Epoch 170
Validation prc-auc = 0.450952
Epoch 171
Validation prc-auc = 0.399442
Epoch 172
Validation prc-auc = 0.386011
Epoch 173
Validation prc-auc = 0.394648
Epoch 174
Loss = 2.4838e-03, PNorm = 81.9414, GNorm = 0.2304, lr_0 = 7.5134e-04
Validation prc-auc = 0.402509
Epoch 175
Validation prc-auc = 0.398388
Epoch 176
Validation prc-auc = 0.382150
Epoch 177
Validation prc-auc = 0.427606
Epoch 178
Validation prc-auc = 0.454646
Epoch 179
Loss = 1.0826e-03, PNorm = 82.0349, GNorm = 0.0106, lr_0 = 7.4492e-04
Validation prc-auc = 0.456009
Epoch 180
Validation prc-auc = 0.463313
Epoch 181
Validation prc-auc = 0.467543
Epoch 182
Validation prc-auc = 0.459159
Epoch 183
Validation prc-auc = 0.460010
Epoch 184
Loss = 5.5958e-03, PNorm = 82.1468, GNorm = 0.3472, lr_0 = 7.3855e-04
Validation prc-auc = 0.385030
Epoch 185
Validation prc-auc = 0.387631
Epoch 186
Validation prc-auc = 0.389397
Epoch 187
Validation prc-auc = 0.390263
Epoch 188
Validation prc-auc = 0.386620
Epoch 189
Loss = 4.8601e-04, PNorm = 82.2357, GNorm = 0.0295, lr_0 = 7.3224e-04
Validation prc-auc = 0.377832
Epoch 190
Validation prc-auc = 0.387052
Epoch 191
Validation prc-auc = 0.391688
Epoch 192
Validation prc-auc = 0.391885
Epoch 193
Validation prc-auc = 0.393179
Epoch 194
Loss = 1.0534e-03, PNorm = 82.2805, GNorm = 0.0150, lr_0 = 7.2598e-04
Validation prc-auc = 0.394918
Epoch 195
Validation prc-auc = 0.395017
Epoch 196
Validation prc-auc = 0.393870
Epoch 197
Validation prc-auc = 0.393983
Epoch 198
Validation prc-auc = 0.393358
Epoch 199
Loss = 1.2484e-03, PNorm = 82.3062, GNorm = 0.1031, lr_0 = 7.1977e-04
Validation prc-auc = 0.391738
Epoch 200
Validation prc-auc = 0.391984
Epoch 201
Validation prc-auc = 0.391096
Epoch 202
Validation prc-auc = 0.390790
Epoch 203
Validation prc-auc = 0.391053
Epoch 204
Loss = 1.5008e-04, PNorm = 82.3215, GNorm = 0.0040, lr_0 = 7.1362e-04
Validation prc-auc = 0.391447
Epoch 205
Validation prc-auc = 0.391349
Epoch 206
Validation prc-auc = 0.391349
Epoch 207
Validation prc-auc = 0.391525
Epoch 208
Validation prc-auc = 0.391194
Epoch 209
Loss = 1.1943e-04, PNorm = 82.3309, GNorm = 0.0016, lr_0 = 7.0752e-04
Validation prc-auc = 0.391194
Epoch 210
Validation prc-auc = 0.391194
Epoch 211
Validation prc-auc = 0.391194
Epoch 212
Validation prc-auc = 0.391194
Epoch 213
Validation prc-auc = 0.392490
Epoch 214
Loss = 1.2899e-04, PNorm = 82.3388, GNorm = 0.0038, lr_0 = 7.0147e-04
Validation prc-auc = 0.394157
Epoch 215
Validation prc-auc = 0.395015
Epoch 216
Validation prc-auc = 0.397146
Epoch 217
Validation prc-auc = 0.397146
Epoch 218
Validation prc-auc = 0.397146
Epoch 219
Loss = 2.1333e-04, PNorm = 82.3463, GNorm = 0.0029, lr_0 = 6.9548e-04
Validation prc-auc = 0.398201
Epoch 220
Validation prc-auc = 0.398201
Epoch 221
Validation prc-auc = 0.398089
Epoch 222
Validation prc-auc = 0.398089
Epoch 223
Validation prc-auc = 0.398089
Epoch 224
Loss = 9.3346e-05, PNorm = 82.3523, GNorm = 0.0038, lr_0 = 6.8953e-04
Validation prc-auc = 0.396846
Epoch 225
Validation prc-auc = 0.396846
Epoch 226
Validation prc-auc = 0.396846
Epoch 227
Validation prc-auc = 0.396769
Epoch 228
Validation prc-auc = 0.395913
Epoch 229
Loss = 7.4937e-05, PNorm = 82.3569, GNorm = 0.0016, lr_0 = 6.8364e-04
Validation prc-auc = 0.395913
Epoch 230
Validation prc-auc = 0.395913
Epoch 231
Validation prc-auc = 0.395820
Epoch 232
Validation prc-auc = 0.395820
Epoch 233
Validation prc-auc = 0.395820
Epoch 234
Loss = 1.0571e-04, PNorm = 82.3603, GNorm = 0.0054, lr_0 = 6.7779e-04
Validation prc-auc = 0.395820
Epoch 235
Validation prc-auc = 0.396095
Epoch 236
Validation prc-auc = 0.396189
Epoch 237
Validation prc-auc = 0.396189
Epoch 238
Validation prc-auc = 0.396189
Epoch 239
Loss = 7.2096e-05, PNorm = 82.3642, GNorm = 0.0021, lr_0 = 6.7200e-04
Validation prc-auc = 0.396189
Epoch 240
Validation prc-auc = 0.395169
Epoch 241
Validation prc-auc = 0.395169
Epoch 242
Validation prc-auc = 0.395063
Epoch 243
Validation prc-auc = 0.395063
Epoch 244
Loss = 7.5639e-05, PNorm = 82.3675, GNorm = 0.0029, lr_0 = 6.6625e-04
Validation prc-auc = 0.395063
Epoch 245
Validation prc-auc = 0.399589
Epoch 246
Validation prc-auc = 0.400548
Epoch 247
Validation prc-auc = 0.400548
Epoch 248
Validation prc-auc = 0.400548
Epoch 249
Loss = 5.4928e-05, PNorm = 82.3708, GNorm = 0.0020, lr_0 = 6.6056e-04
Validation prc-auc = 0.400548
Epoch 250
Validation prc-auc = 0.400367
Epoch 251
Validation prc-auc = 0.399422
Epoch 252
Validation prc-auc = 0.399422
Epoch 253
Validation prc-auc = 0.399422
Epoch 254
Loss = 4.3535e-05, PNorm = 82.3740, GNorm = 0.0012, lr_0 = 6.5491e-04
Validation prc-auc = 0.399422
Epoch 255
Validation prc-auc = 0.399422
Epoch 256
Validation prc-auc = 0.399422
Epoch 257
Validation prc-auc = 0.399422
Epoch 258
Validation prc-auc = 0.399422
Epoch 259
Loss = 4.0845e-05, PNorm = 82.3769, GNorm = 0.0012, lr_0 = 6.4931e-04
Validation prc-auc = 0.399422
Epoch 260
Validation prc-auc = 0.399422
Epoch 261
Validation prc-auc = 0.399422
Epoch 262
Validation prc-auc = 0.399422
Epoch 263
Validation prc-auc = 0.399422
Epoch 264
Loss = 6.8166e-05, PNorm = 82.3794, GNorm = 0.0011, lr_0 = 6.4376e-04
Validation prc-auc = 0.399422
Epoch 265
Validation prc-auc = 0.399422
Epoch 266
Validation prc-auc = 0.399422
Epoch 267
Validation prc-auc = 0.399422
Epoch 268
Validation prc-auc = 0.399422
Epoch 269
Loss = 6.6936e-05, PNorm = 82.3816, GNorm = 0.0041, lr_0 = 6.3826e-04
Validation prc-auc = 0.399422
Epoch 270
Validation prc-auc = 0.399422
Epoch 271
Validation prc-auc = 0.399422
Epoch 272
Validation prc-auc = 0.399422
Epoch 273
Validation prc-auc = 0.399422
Epoch 274
Loss = 4.4486e-05, PNorm = 82.3837, GNorm = 0.0011, lr_0 = 6.3280e-04
Validation prc-auc = 0.399422
Epoch 275
Validation prc-auc = 0.399422
Epoch 276
Validation prc-auc = 0.399422
Epoch 277
Validation prc-auc = 0.399422
Epoch 278
Validation prc-auc = 0.399499
Epoch 279
Loss = 3.2508e-05, PNorm = 82.3857, GNorm = 0.0008, lr_0 = 6.2739e-04
Validation prc-auc = 0.399408
Epoch 280
Validation prc-auc = 0.399589
Epoch 281
Validation prc-auc = 0.399589
Epoch 282
Validation prc-auc = 0.399589
Epoch 283
Validation prc-auc = 0.399589
Epoch 284
Loss = 1.0166e-04, PNorm = 82.3877, GNorm = 0.0059, lr_0 = 6.2203e-04
Validation prc-auc = 0.399408
Epoch 285
Validation prc-auc = 0.399408
Epoch 286
Validation prc-auc = 0.399331
Epoch 287
Validation prc-auc = 0.399422
Epoch 288
Validation prc-auc = 0.399422
Epoch 289
Loss = 2.6742e-05, PNorm = 82.3907, GNorm = 0.0007, lr_0 = 6.1671e-04
Validation prc-auc = 0.399422
Epoch 290
Validation prc-auc = 0.399422
Epoch 291
Validation prc-auc = 0.399422
Epoch 292
Validation prc-auc = 0.399422
Epoch 293
Validation prc-auc = 0.399422
Epoch 294
Loss = 2.7130e-05, PNorm = 82.3932, GNorm = 0.0008, lr_0 = 6.1144e-04
Validation prc-auc = 0.399422
Epoch 295
Validation prc-auc = 0.399422
Epoch 296
Validation prc-auc = 0.399499
Epoch 297
Validation prc-auc = 0.399499
Epoch 298
Validation prc-auc = 0.399405
Epoch 299
Loss = 3.6069e-05, PNorm = 82.3954, GNorm = 0.0009, lr_0 = 6.0621e-04
Validation prc-auc = 0.399405
Model 0 best validation prc-auc = 0.562308 on epoch 24
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.435849
Ensemble test prc-auc = 0.435849
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.086727
Epoch 1
Validation prc-auc = 0.099836
Epoch 2
Validation prc-auc = 0.265516
Epoch 3
Validation prc-auc = 0.428167
Epoch 4
Loss = 6.3255e-01, PNorm = 73.7950, GNorm = 0.5586, lr_0 = 6.5000e-04
Validation prc-auc = 0.436806
Epoch 5
Validation prc-auc = 0.483805
Epoch 6
Validation prc-auc = 0.399908
Epoch 7
Validation prc-auc = 0.373974
Epoch 8
Validation prc-auc = 0.418260
Epoch 9
Loss = 5.6229e-01, PNorm = 74.0644, GNorm = 0.4562, lr_0 = 9.9743e-04
Validation prc-auc = 0.346529
Epoch 10
Validation prc-auc = 0.473114
Epoch 11
Validation prc-auc = 0.404258
Epoch 12
Validation prc-auc = 0.451777
Epoch 13
Validation prc-auc = 0.500361
Epoch 14
Loss = 5.4178e-01, PNorm = 74.4490, GNorm = 0.6431, lr_0 = 9.8890e-04
Validation prc-auc = 0.514634
Epoch 15
Validation prc-auc = 0.528496
Epoch 16
Validation prc-auc = 0.447047
Epoch 17
Validation prc-auc = 0.467277
Epoch 18
Validation prc-auc = 0.469784
Epoch 19
Loss = 4.8368e-01, PNorm = 74.8614, GNorm = 0.5852, lr_0 = 9.8045e-04
Validation prc-auc = 0.542105
Epoch 20
Validation prc-auc = 0.537268
Epoch 21
Validation prc-auc = 0.535345
Epoch 22
Validation prc-auc = 0.546969
Epoch 23
Validation prc-auc = 0.517668
Epoch 24
Loss = 3.0374e-01, PNorm = 75.3114, GNorm = 0.5976, lr_0 = 9.7207e-04
Validation prc-auc = 0.516323
Epoch 25
Validation prc-auc = 0.489696
Epoch 26
Validation prc-auc = 0.536171
Epoch 27
Validation prc-auc = 0.523013
Epoch 28
Validation prc-auc = 0.481520
Epoch 29
Loss = 3.0881e-01, PNorm = 75.7330, GNorm = 0.6937, lr_0 = 9.6376e-04
Validation prc-auc = 0.493591
Epoch 30
Validation prc-auc = 0.525959
Epoch 31
Validation prc-auc = 0.518272
Epoch 32
Validation prc-auc = 0.525377
Epoch 33
Validation prc-auc = 0.518316
Epoch 34
Loss = 2.7221e-01, PNorm = 76.1878, GNorm = 1.8061, lr_0 = 9.5552e-04
Validation prc-auc = 0.520071
Epoch 35
Validation prc-auc = 0.501322
Epoch 36
Validation prc-auc = 0.483385
Epoch 37
Validation prc-auc = 0.488425
Epoch 38
Validation prc-auc = 0.460289
Epoch 39
Loss = 2.5709e-01, PNorm = 76.6485, GNorm = 1.5568, lr_0 = 9.4735e-04
Validation prc-auc = 0.463899
Epoch 40
Validation prc-auc = 0.459210
Epoch 41
Validation prc-auc = 0.447718
Epoch 42
Validation prc-auc = 0.456939
Epoch 43
Validation prc-auc = 0.474060
Epoch 44
Loss = 8.7560e-02, PNorm = 77.1158, GNorm = 0.7771, lr_0 = 9.3925e-04
Validation prc-auc = 0.500569
Epoch 45
Validation prc-auc = 0.505336
Epoch 46
Validation prc-auc = 0.501279
Epoch 47
Validation prc-auc = 0.465057
Epoch 48
Validation prc-auc = 0.341082
Epoch 49
Loss = 1.5948e-01, PNorm = 77.5370, GNorm = 0.7404, lr_0 = 9.3122e-04
Validation prc-auc = 0.461684
Epoch 50
Validation prc-auc = 0.461108
Epoch 51
Validation prc-auc = 0.407213
Epoch 52
Validation prc-auc = 0.403951
Epoch 53
Validation prc-auc = 0.400653
Epoch 54
Loss = 1.4082e-01, PNorm = 77.9035, GNorm = 0.7782, lr_0 = 9.2326e-04
Validation prc-auc = 0.399842
Epoch 55
Validation prc-auc = 0.447805
Epoch 56
Validation prc-auc = 0.429525
Epoch 57
Validation prc-auc = 0.410926
Epoch 58
Validation prc-auc = 0.432488
Epoch 59
Loss = 7.3835e-02, PNorm = 78.2684, GNorm = 0.6830, lr_0 = 9.1537e-04
Validation prc-auc = 0.437053
Epoch 60
Validation prc-auc = 0.446470
Epoch 61
Validation prc-auc = 0.456600
Epoch 62
Validation prc-auc = 0.459464
Epoch 63
Validation prc-auc = 0.453728
Epoch 64
Loss = 1.3247e-01, PNorm = 78.5427, GNorm = 1.2502, lr_0 = 9.0754e-04
Validation prc-auc = 0.488774
Epoch 65
Validation prc-auc = 0.472111
Epoch 66
Validation prc-auc = 0.412345
Epoch 67
Validation prc-auc = 0.451417
Epoch 68
Validation prc-auc = 0.469494
Epoch 69
Loss = 8.6087e-02, PNorm = 78.8205, GNorm = 0.8640, lr_0 = 8.9978e-04
Validation prc-auc = 0.484303
Epoch 70
Validation prc-auc = 0.443686
Epoch 71
Validation prc-auc = 0.457678
Epoch 72
Validation prc-auc = 0.473253
Epoch 73
Validation prc-auc = 0.456764
Epoch 74
Loss = 9.2681e-02, PNorm = 79.1660, GNorm = 0.7250, lr_0 = 8.9209e-04
Validation prc-auc = 0.406316
Epoch 75
Validation prc-auc = 0.409416
Epoch 76
Validation prc-auc = 0.461782
Epoch 77
Validation prc-auc = 0.453645
Epoch 78
Validation prc-auc = 0.480814
Epoch 79
Loss = 5.7442e-02, PNorm = 79.5380, GNorm = 0.6445, lr_0 = 8.8447e-04
Validation prc-auc = 0.491290
Epoch 80
Validation prc-auc = 0.491798
Epoch 81
Validation prc-auc = 0.456426
Epoch 82
Validation prc-auc = 0.406701
Epoch 83
Validation prc-auc = 0.407694
Epoch 84
Loss = 3.9926e-02, PNorm = 79.8348, GNorm = 0.6091, lr_0 = 8.7691e-04
Validation prc-auc = 0.408141
Epoch 85
Validation prc-auc = 0.407618
Epoch 86
Validation prc-auc = 0.387770
Epoch 87
Validation prc-auc = 0.379136
Epoch 88
Validation prc-auc = 0.372443
Epoch 89
Loss = 3.8649e-02, PNorm = 80.0748, GNorm = 0.4256, lr_0 = 8.6941e-04
Validation prc-auc = 0.367973
Epoch 90
Validation prc-auc = 0.445337
Epoch 91
Validation prc-auc = 0.444265
Epoch 92
Validation prc-auc = 0.423692
Epoch 93
Validation prc-auc = 0.399579
Epoch 94
Loss = 8.5904e-02, PNorm = 80.2651, GNorm = 1.8328, lr_0 = 8.6198e-04
Validation prc-auc = 0.363772
Epoch 95
Validation prc-auc = 0.397118
Epoch 96
Validation prc-auc = 0.441571
Epoch 97
Validation prc-auc = 0.454229
Epoch 98
Validation prc-auc = 0.430017
Epoch 99
Loss = 2.0361e-02, PNorm = 80.4237, GNorm = 0.2706, lr_0 = 8.5461e-04
Validation prc-auc = 0.427909
Epoch 100
Validation prc-auc = 0.408182
Epoch 101
Validation prc-auc = 0.351855
Epoch 102
Validation prc-auc = 0.349598
Epoch 103
Validation prc-auc = 0.376939
Epoch 104
Loss = 2.5432e-02, PNorm = 80.5783, GNorm = 1.0716, lr_0 = 8.4730e-04
Validation prc-auc = 0.370182
Epoch 105
Validation prc-auc = 0.350873
Epoch 106
Validation prc-auc = 0.346584
Epoch 107
Validation prc-auc = 0.346219
Epoch 108
Validation prc-auc = 0.346536
Epoch 109
Loss = 1.1717e-02, PNorm = 80.6949, GNorm = 0.6897, lr_0 = 8.4006e-04
Validation prc-auc = 0.355228
Epoch 110
Validation prc-auc = 0.364228
Epoch 111
Validation prc-auc = 0.356374
Epoch 112
Validation prc-auc = 0.308580
Epoch 113
Validation prc-auc = 0.332147
Epoch 114
Loss = 8.4721e-03, PNorm = 80.8049, GNorm = 0.5137, lr_0 = 8.3288e-04
Validation prc-auc = 0.393624
Epoch 115
Validation prc-auc = 0.351143
Epoch 116
Validation prc-auc = 0.328963
Epoch 117
Validation prc-auc = 0.336425
Epoch 118
Validation prc-auc = 0.361677
Epoch 119
Loss = 2.5858e-02, PNorm = 80.9253, GNorm = 0.8594, lr_0 = 8.2576e-04
Validation prc-auc = 0.490388
Epoch 120
Validation prc-auc = 0.385004
Epoch 121
Validation prc-auc = 0.395273
Epoch 122
Validation prc-auc = 0.396443
Epoch 123
Validation prc-auc = 0.399048
Epoch 124
Loss = 3.6784e-02, PNorm = 81.0583, GNorm = 0.4916, lr_0 = 8.1870e-04
Validation prc-auc = 0.398119
Epoch 125
Validation prc-auc = 0.393667
Epoch 126
Validation prc-auc = 0.386313
Epoch 127
Validation prc-auc = 0.376794
Epoch 128
Validation prc-auc = 0.370549
Epoch 129
Loss = 6.3666e-03, PNorm = 81.2007, GNorm = 0.2173, lr_0 = 8.1170e-04
Validation prc-auc = 0.353034
Epoch 130
Validation prc-auc = 0.353398
Epoch 131
Validation prc-auc = 0.347159
Epoch 132
Validation prc-auc = 0.355079
Epoch 133
Validation prc-auc = 0.354750
Epoch 134
Loss = 4.3479e-03, PNorm = 81.3026, GNorm = 0.0364, lr_0 = 8.0476e-04
Validation prc-auc = 0.356169
Epoch 135
Validation prc-auc = 0.351679
Epoch 136
Validation prc-auc = 0.369985
Epoch 137
Validation prc-auc = 0.369539
Epoch 138
Validation prc-auc = 0.429110
Epoch 139
Loss = 1.2724e-02, PNorm = 81.3699, GNorm = 0.0206, lr_0 = 7.9788e-04
Validation prc-auc = 0.370349
Epoch 140
Validation prc-auc = 0.367722
Epoch 141
Validation prc-auc = 0.382139
Epoch 142
Validation prc-auc = 0.377515
Epoch 143
Validation prc-auc = 0.382552
Epoch 144
Loss = 1.2241e-02, PNorm = 81.4238, GNorm = 0.0413, lr_0 = 7.9106e-04
Validation prc-auc = 0.391796
Epoch 145
Validation prc-auc = 0.384633
Epoch 146
Validation prc-auc = 0.374855
Epoch 147
Validation prc-auc = 0.373537
Epoch 148
Validation prc-auc = 0.363661
Epoch 149
Loss = 7.4484e-04, PNorm = 81.5050, GNorm = 0.0464, lr_0 = 7.8430e-04
Validation prc-auc = 0.363494
Epoch 150
Validation prc-auc = 0.363896
Epoch 151
Validation prc-auc = 0.364466
Epoch 152
Validation prc-auc = 0.353435
Epoch 153
Validation prc-auc = 0.353891
Epoch 154
Loss = 1.5946e-03, PNorm = 81.5851, GNorm = 0.0279, lr_0 = 7.7759e-04
Validation prc-auc = 0.341635
Epoch 155
Validation prc-auc = 0.366964
Epoch 156
Validation prc-auc = 0.387138
Epoch 157
Validation prc-auc = 0.365608
Epoch 158
Validation prc-auc = 0.332102
Epoch 159
Loss = 1.5835e-02, PNorm = 81.6837, GNorm = 0.6283, lr_0 = 7.7095e-04
Validation prc-auc = 0.442654
Epoch 160
Validation prc-auc = 0.447361
Epoch 161
Validation prc-auc = 0.473023
Epoch 162
Validation prc-auc = 0.476043
Epoch 163
Validation prc-auc = 0.474416
Epoch 164
Loss = 9.4832e-04, PNorm = 81.8038, GNorm = 0.0337, lr_0 = 7.6436e-04
Validation prc-auc = 0.459835
Epoch 165
Validation prc-auc = 0.453877
Epoch 166
Validation prc-auc = 0.436425
Epoch 167
Validation prc-auc = 0.368927
Epoch 168
Validation prc-auc = 0.370560
Epoch 169
Loss = 2.3627e-03, PNorm = 81.9093, GNorm = 0.0750, lr_0 = 7.5782e-04
Validation prc-auc = 0.366848
Epoch 170
Validation prc-auc = 0.366918
Epoch 171
Validation prc-auc = 0.360873
Epoch 172
Validation prc-auc = 0.312999
Epoch 173
Validation prc-auc = 0.311000
Epoch 174
Loss = 7.9293e-04, PNorm = 81.9905, GNorm = 0.0290, lr_0 = 7.5134e-04
Validation prc-auc = 0.303124
Epoch 175
Validation prc-auc = 0.302246
Epoch 176
Validation prc-auc = 0.296366
Epoch 177
Validation prc-auc = 0.315313
Epoch 178
Validation prc-auc = 0.354136
Epoch 179
Loss = 4.2643e-04, PNorm = 82.0439, GNorm = 0.0217, lr_0 = 7.4492e-04
Validation prc-auc = 0.372095
Epoch 180
Validation prc-auc = 0.373101
Epoch 181
Validation prc-auc = 0.373442
Epoch 182
Validation prc-auc = 0.382634
Epoch 183
Validation prc-auc = 0.382566
Epoch 184
Loss = 5.0434e-04, PNorm = 82.0797, GNorm = 0.0152, lr_0 = 7.3855e-04
Validation prc-auc = 0.382266
Epoch 185
Validation prc-auc = 0.432115
Epoch 186
Validation prc-auc = 0.432179
Epoch 187
Validation prc-auc = 0.432361
Epoch 188
Validation prc-auc = 0.423811
Epoch 189
Loss = 1.0219e-04, PNorm = 82.1064, GNorm = 0.0029, lr_0 = 7.3224e-04
Validation prc-auc = 0.423914
Epoch 190
Validation prc-auc = 0.425241
Epoch 191
Validation prc-auc = 0.424558
Epoch 192
Validation prc-auc = 0.423783
Epoch 193
Validation prc-auc = 0.383364
Epoch 194
Loss = 2.7232e-03, PNorm = 82.1287, GNorm = 0.1640, lr_0 = 7.2598e-04
Validation prc-auc = 0.383215
Epoch 195
Validation prc-auc = 0.373723
Epoch 196
Validation prc-auc = 0.310870
Epoch 197
Validation prc-auc = 0.305127
Epoch 198
Validation prc-auc = 0.320192
Epoch 199
Loss = 4.4739e-04, PNorm = 82.2160, GNorm = 0.0617, lr_0 = 7.1977e-04
Validation prc-auc = 0.342702
Epoch 200
Validation prc-auc = 0.325596
Epoch 201
Validation prc-auc = 0.268195
Epoch 202
Validation prc-auc = 0.309024
Epoch 203
Validation prc-auc = 0.388089
Epoch 204
Loss = 5.5795e-02, PNorm = 82.3693, GNorm = 0.1485, lr_0 = 7.1362e-04
Validation prc-auc = 0.392086
Epoch 205
Validation prc-auc = 0.396167
Epoch 206
Validation prc-auc = 0.444652
Epoch 207
Validation prc-auc = 0.395883
Epoch 208
Validation prc-auc = 0.408833
Epoch 209
Loss = 4.3698e-03, PNorm = 82.6261, GNorm = 0.0910, lr_0 = 7.0752e-04
Validation prc-auc = 0.416835
Epoch 210
Validation prc-auc = 0.409384
Epoch 211
Validation prc-auc = 0.389281
Epoch 212
Validation prc-auc = 0.428459
Epoch 213
Validation prc-auc = 0.414667
Epoch 214
Loss = 1.1694e-02, PNorm = 82.8543, GNorm = 0.5105, lr_0 = 7.0147e-04
Validation prc-auc = 0.362519
Epoch 215
Validation prc-auc = 0.382946
Epoch 216
Validation prc-auc = 0.453693
Epoch 217
Validation prc-auc = 0.406456
Epoch 218
Validation prc-auc = 0.455690
Epoch 219
Loss = 1.9875e-03, PNorm = 83.0019, GNorm = 0.1375, lr_0 = 6.9548e-04
Validation prc-auc = 0.434567
Epoch 220
Validation prc-auc = 0.423770
Epoch 221
Validation prc-auc = 0.468888
Epoch 222
Validation prc-auc = 0.470707
Epoch 223
Validation prc-auc = 0.420943
Epoch 224
Loss = 2.4796e-03, PNorm = 83.1234, GNorm = 0.0220, lr_0 = 6.8953e-04
Validation prc-auc = 0.417905
Epoch 225
Validation prc-auc = 0.414565
Epoch 226
Validation prc-auc = 0.401168
Epoch 227
Validation prc-auc = 0.399409
Epoch 228
Validation prc-auc = 0.391791
Epoch 229
Loss = 1.0573e-03, PNorm = 83.2274, GNorm = 0.0095, lr_0 = 6.8364e-04
Validation prc-auc = 0.371829
Epoch 230
Validation prc-auc = 0.358147
Epoch 231
Validation prc-auc = 0.380563
Epoch 232
Validation prc-auc = 0.405056
Epoch 233
Validation prc-auc = 0.408218
Epoch 234
Loss = 5.4675e-03, PNorm = 83.3276, GNorm = 0.1016, lr_0 = 6.7779e-04
Validation prc-auc = 0.407451
Epoch 235
Validation prc-auc = 0.389685
Epoch 236
Validation prc-auc = 0.390114
Epoch 237
Validation prc-auc = 0.390580
Epoch 238
Validation prc-auc = 0.395011
Epoch 239
Loss = 9.6206e-04, PNorm = 83.4017, GNorm = 0.0507, lr_0 = 6.7200e-04
Validation prc-auc = 0.397042
Epoch 240
Validation prc-auc = 0.406172
Epoch 241
Validation prc-auc = 0.406339
Epoch 242
Validation prc-auc = 0.407381
Epoch 243
Validation prc-auc = 0.406087
Epoch 244
Loss = 1.1000e-03, PNorm = 83.4528, GNorm = 0.0431, lr_0 = 6.6625e-04
Validation prc-auc = 0.405505
Epoch 245
Validation prc-auc = 0.397126
Epoch 246
Validation prc-auc = 0.395984
Epoch 247
Validation prc-auc = 0.395095
Epoch 248
Validation prc-auc = 0.394805
Epoch 249
Loss = 2.0740e-04, PNorm = 83.4863, GNorm = 0.0049, lr_0 = 6.6056e-04
Validation prc-auc = 0.394877
Epoch 250
Validation prc-auc = 0.386394
Epoch 251
Validation prc-auc = 0.386462
Epoch 252
Validation prc-auc = 0.386005
Epoch 253
Validation prc-auc = 0.387417
Epoch 254
Loss = 4.9604e-04, PNorm = 83.5121, GNorm = 0.0152, lr_0 = 6.5491e-04
Validation prc-auc = 0.387723
Epoch 255
Validation prc-auc = 0.387723
Epoch 256
Validation prc-auc = 0.387713
Epoch 257
Validation prc-auc = 0.387713
Epoch 258
Validation prc-auc = 0.388186
Epoch 259
Loss = 2.8717e-04, PNorm = 83.5298, GNorm = 0.0070, lr_0 = 6.4931e-04
Validation prc-auc = 0.387859
Epoch 260
Validation prc-auc = 0.387859
Epoch 261
Validation prc-auc = 0.387460
Epoch 262
Validation prc-auc = 0.387427
Epoch 263
Validation prc-auc = 0.387247
Epoch 264
Loss = 1.1576e-04, PNorm = 83.5404, GNorm = 0.0015, lr_0 = 6.4376e-04
Validation prc-auc = 0.387247
Epoch 265
Validation prc-auc = 0.387560
Epoch 266
Validation prc-auc = 0.387460
Epoch 267
Validation prc-auc = 0.387460
Epoch 268
Validation prc-auc = 0.387460
Epoch 269
Loss = 1.0693e-04, PNorm = 83.5470, GNorm = 0.0015, lr_0 = 6.3826e-04
Validation prc-auc = 0.387460
Epoch 270
Validation prc-auc = 0.387460
Epoch 271
Validation prc-auc = 0.387460
Epoch 272
Validation prc-auc = 0.387531
Epoch 273
Validation prc-auc = 0.387616
Epoch 274
Loss = 1.5193e-03, PNorm = 83.5522, GNorm = 0.1639, lr_0 = 6.3280e-04
Validation prc-auc = 0.387545
Epoch 275
Validation prc-auc = 0.387731
Epoch 276
Validation prc-auc = 0.387723
Epoch 277
Validation prc-auc = 0.388455
Epoch 278
Validation prc-auc = 0.396023
Epoch 279
Loss = 5.6495e-04, PNorm = 83.5656, GNorm = 0.0229, lr_0 = 6.2739e-04
Validation prc-auc = 0.404968
Epoch 280
Validation prc-auc = 0.403489
Epoch 281
Validation prc-auc = 0.403064
Epoch 282
Validation prc-auc = 0.402057
Epoch 283
Validation prc-auc = 0.408843
Epoch 284
Loss = 2.7628e-04, PNorm = 83.5850, GNorm = 0.0089, lr_0 = 6.2203e-04
Validation prc-auc = 0.408845
Epoch 285
Validation prc-auc = 0.408801
Epoch 286
Validation prc-auc = 0.401860
Epoch 287
Validation prc-auc = 0.401860
Epoch 288
Validation prc-auc = 0.401677
Epoch 289
Loss = 4.8732e-05, PNorm = 83.5975, GNorm = 0.0014, lr_0 = 6.1671e-04
Validation prc-auc = 0.393053
Epoch 290
Validation prc-auc = 0.384552
Epoch 291
Validation prc-auc = 0.384357
Epoch 292
Validation prc-auc = 0.384169
Epoch 293
Validation prc-auc = 0.383370
Epoch 294
Loss = 8.0025e-05, PNorm = 83.6045, GNorm = 0.0043, lr_0 = 6.1144e-04
Validation prc-auc = 0.384169
Epoch 295
Validation prc-auc = 0.384339
Epoch 296
Validation prc-auc = 0.384415
Epoch 297
Validation prc-auc = 0.384507
Epoch 298
Validation prc-auc = 0.384507
Epoch 299
Loss = 1.5011e-04, PNorm = 83.6094, GNorm = 0.0043, lr_0 = 6.0621e-04
Validation prc-auc = 0.384702
Model 0 best validation prc-auc = 0.546969 on epoch 22
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.623388
Ensemble test prc-auc = 0.623388
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.087216
Epoch 1
Validation prc-auc = 0.244605
Epoch 2
Validation prc-auc = 0.399196
Epoch 3
Validation prc-auc = 0.322315
Epoch 4
Loss = 6.7359e-01, PNorm = 73.7863, GNorm = 0.3973, lr_0 = 6.5000e-04
Validation prc-auc = 0.482274
Epoch 5
Validation prc-auc = 0.421011
Epoch 6
Validation prc-auc = 0.161039
Epoch 7
Validation prc-auc = 0.464097
Epoch 8
Validation prc-auc = 0.385240
Epoch 9
Loss = 6.3867e-01, PNorm = 74.0631, GNorm = 1.1597, lr_0 = 9.9743e-04
Validation prc-auc = 0.467549
Epoch 10
Validation prc-auc = 0.495924
Epoch 11
Validation prc-auc = 0.401833
Epoch 12
Validation prc-auc = 0.316425
Epoch 13
Validation prc-auc = 0.435069
Epoch 14
Loss = 5.1526e-01, PNorm = 74.4791, GNorm = 1.0869, lr_0 = 9.8890e-04
Validation prc-auc = 0.496969
Epoch 15
Validation prc-auc = 0.482341
Epoch 16
Validation prc-auc = 0.498484
Epoch 17
Validation prc-auc = 0.520160
Epoch 18
Validation prc-auc = 0.496229
Epoch 19
Loss = 4.5156e-01, PNorm = 74.9074, GNorm = 0.6016, lr_0 = 9.8045e-04
Validation prc-auc = 0.465345
Epoch 20
Validation prc-auc = 0.494358
Epoch 21
Validation prc-auc = 0.520399
Epoch 22
Validation prc-auc = 0.516989
Epoch 23
Validation prc-auc = 0.543213
Epoch 24
Loss = 3.2593e-01, PNorm = 75.3685, GNorm = 0.9212, lr_0 = 9.7207e-04
Validation prc-auc = 0.538863
Epoch 25
Validation prc-auc = 0.515591
Epoch 26
Validation prc-auc = 0.529153
Epoch 27
Validation prc-auc = 0.567249
Epoch 28
Validation prc-auc = 0.531469
Epoch 29
Loss = 3.7643e-01, PNorm = 75.7824, GNorm = 0.6903, lr_0 = 9.6376e-04
Validation prc-auc = 0.536624
Epoch 30
Validation prc-auc = 0.531259
Epoch 31
Validation prc-auc = 0.528981
Epoch 32
Validation prc-auc = 0.520131
Epoch 33
Validation prc-auc = 0.525226
Epoch 34
Loss = 3.2611e-01, PNorm = 76.3061, GNorm = 0.6067, lr_0 = 9.5552e-04
Validation prc-auc = 0.508496
Epoch 35
Validation prc-auc = 0.521026
Epoch 36
Validation prc-auc = 0.506492
Epoch 37
Validation prc-auc = 0.473927
Epoch 38
Validation prc-auc = 0.451525
Epoch 39
Loss = 2.2366e-01, PNorm = 76.7574, GNorm = 1.2951, lr_0 = 9.4735e-04
Validation prc-auc = 0.493665
Epoch 40
Validation prc-auc = 0.510022
Epoch 41
Validation prc-auc = 0.492319
Epoch 42
Validation prc-auc = 0.473990
Epoch 43
Validation prc-auc = 0.450041
Epoch 44
Loss = 1.5247e-01, PNorm = 77.2735, GNorm = 1.1307, lr_0 = 9.3925e-04
Validation prc-auc = 0.478738
Epoch 45
Validation prc-auc = 0.515697
Epoch 46
Validation prc-auc = 0.497290
Epoch 47
Validation prc-auc = 0.463265
Epoch 48
Validation prc-auc = 0.449156
Epoch 49
Loss = 1.0044e-01, PNorm = 77.7562, GNorm = 1.3967, lr_0 = 9.3122e-04
Validation prc-auc = 0.476460
Epoch 50
Validation prc-auc = 0.468999
Epoch 51
Validation prc-auc = 0.389782
Epoch 52
Validation prc-auc = 0.439893
Epoch 53
Validation prc-auc = 0.480071
Epoch 54
Loss = 9.0692e-02, PNorm = 78.1952, GNorm = 0.6397, lr_0 = 9.2326e-04
Validation prc-auc = 0.496157
Epoch 55
Validation prc-auc = 0.391324
Epoch 56
Validation prc-auc = 0.397097
Epoch 57
Validation prc-auc = 0.405926
Epoch 58
Validation prc-auc = 0.380095
Epoch 59
Loss = 3.2542e-01, PNorm = 78.6069, GNorm = 2.7107, lr_0 = 9.1537e-04
Validation prc-auc = 0.478888
Epoch 60
Validation prc-auc = 0.467284
Epoch 61
Validation prc-auc = 0.433711
Epoch 62
Validation prc-auc = 0.429720
Epoch 63
Validation prc-auc = 0.393763
Epoch 64
Loss = 6.7472e-02, PNorm = 79.0552, GNorm = 0.2994, lr_0 = 9.0754e-04
Validation prc-auc = 0.377083
Epoch 65
Validation prc-auc = 0.401766
Epoch 66
Validation prc-auc = 0.406077
Epoch 67
Validation prc-auc = 0.380672
Epoch 68
Validation prc-auc = 0.334422
Epoch 69
Loss = 8.2875e-02, PNorm = 79.4751, GNorm = 1.0319, lr_0 = 8.9978e-04
Validation prc-auc = 0.407743
Epoch 70
Validation prc-auc = 0.325570
Epoch 71
Validation prc-auc = 0.335969
Epoch 72
Validation prc-auc = 0.414166
Epoch 73
Validation prc-auc = 0.385079
Epoch 74
Loss = 2.5909e-02, PNorm = 79.8288, GNorm = 0.7194, lr_0 = 8.9209e-04
Validation prc-auc = 0.394071
Epoch 75
Validation prc-auc = 0.399683
Epoch 76
Validation prc-auc = 0.408950
Epoch 77
Validation prc-auc = 0.390995
Epoch 78
Validation prc-auc = 0.367230
Epoch 79
Loss = 7.1733e-02, PNorm = 80.1541, GNorm = 0.2979, lr_0 = 8.8447e-04
Validation prc-auc = 0.412997
Epoch 80
Validation prc-auc = 0.345437
Epoch 81
Validation prc-auc = 0.360783
Epoch 82
Validation prc-auc = 0.401123
Epoch 83
Validation prc-auc = 0.399866
Epoch 84
Loss = 4.6372e-02, PNorm = 80.4229, GNorm = 0.4431, lr_0 = 8.7691e-04
Validation prc-auc = 0.376092
Epoch 85
Validation prc-auc = 0.359477
Epoch 86
Validation prc-auc = 0.357682
Epoch 87
Validation prc-auc = 0.289399
Epoch 88
Validation prc-auc = 0.268387
Epoch 89
Loss = 2.3936e-02, PNorm = 80.6680, GNorm = 0.2091, lr_0 = 8.6941e-04
Validation prc-auc = 0.286808
Epoch 90
Validation prc-auc = 0.292786
Epoch 91
Validation prc-auc = 0.328152
Epoch 92
Validation prc-auc = 0.386149
Epoch 93
Validation prc-auc = 0.384620
Epoch 94
Loss = 3.9913e-03, PNorm = 80.8369, GNorm = 0.0406, lr_0 = 8.6198e-04
Validation prc-auc = 0.392214
Epoch 95
Validation prc-auc = 0.377076
Epoch 96
Validation prc-auc = 0.392787
Epoch 97
Validation prc-auc = 0.398286
Epoch 98
Validation prc-auc = 0.394992
Epoch 99
Loss = 2.9166e-02, PNorm = 80.9712, GNorm = 1.0857, lr_0 = 8.5461e-04
Validation prc-auc = 0.395343
Epoch 100
Validation prc-auc = 0.394205
Epoch 101
Validation prc-auc = 0.392595
Epoch 102
Validation prc-auc = 0.385701
Epoch 103
Validation prc-auc = 0.360159
Epoch 104
Loss = 2.0908e-03, PNorm = 81.1112, GNorm = 0.0405, lr_0 = 8.4730e-04
Validation prc-auc = 0.337015
Epoch 105
Validation prc-auc = 0.349535
Epoch 106
Validation prc-auc = 0.381243
Epoch 107
Validation prc-auc = 0.393511
Epoch 108
Validation prc-auc = 0.392572
Epoch 109
Loss = 3.1532e-03, PNorm = 81.2405, GNorm = 0.0471, lr_0 = 8.4006e-04
Validation prc-auc = 0.391626
Epoch 110
Validation prc-auc = 0.393910
Epoch 111
Validation prc-auc = 0.393146
Epoch 112
Validation prc-auc = 0.392762
Epoch 113
Validation prc-auc = 0.391945
Epoch 114
Loss = 4.1732e-03, PNorm = 81.3414, GNorm = 0.1857, lr_0 = 8.3288e-04
Validation prc-auc = 0.390825
Epoch 115
Validation prc-auc = 0.391080
Epoch 116
Validation prc-auc = 0.392288
Epoch 117
Validation prc-auc = 0.393455
Epoch 118
Validation prc-auc = 0.393379
Epoch 119
Loss = 5.6150e-04, PNorm = 81.3999, GNorm = 0.0175, lr_0 = 8.2576e-04
Validation prc-auc = 0.393386
Epoch 120
Validation prc-auc = 0.393092
Epoch 121
Validation prc-auc = 0.392919
Epoch 122
Validation prc-auc = 0.394148
Epoch 123
Validation prc-auc = 0.393793
Epoch 124
Loss = 4.8007e-03, PNorm = 81.4405, GNorm = 0.0847, lr_0 = 8.1870e-04
Validation prc-auc = 0.394447
Epoch 125
Validation prc-auc = 0.394649
Epoch 126
Validation prc-auc = 0.380398
Epoch 127
Validation prc-auc = 0.366668
Epoch 128
Validation prc-auc = 0.374248
Epoch 129
Loss = 2.9142e-03, PNorm = 81.4935, GNorm = 0.1550, lr_0 = 8.1170e-04
Validation prc-auc = 0.382066
Epoch 130
Validation prc-auc = 0.377772
Epoch 131
Validation prc-auc = 0.381456
Epoch 132
Validation prc-auc = 0.387318
Epoch 133
Validation prc-auc = 0.370783
Epoch 134
Loss = 3.0120e-04, PNorm = 81.5483, GNorm = 0.0102, lr_0 = 8.0476e-04
Validation prc-auc = 0.370528
Epoch 135
Validation prc-auc = 0.360617
Epoch 136
Validation prc-auc = 0.370062
Epoch 137
Validation prc-auc = 0.392916
Epoch 138
Validation prc-auc = 0.393654
Epoch 139
Loss = 3.2917e-03, PNorm = 81.5864, GNorm = 0.1615, lr_0 = 7.9788e-04
Validation prc-auc = 0.394157
Epoch 140
Validation prc-auc = 0.393834
Epoch 141
Validation prc-auc = 0.379504
Epoch 142
Validation prc-auc = 0.356622
Epoch 143
Validation prc-auc = 0.330247
Epoch 144
Loss = 7.6470e-04, PNorm = 81.6408, GNorm = 0.0118, lr_0 = 7.9106e-04
Validation prc-auc = 0.331123
Epoch 145
Validation prc-auc = 0.374143
Epoch 146
Validation prc-auc = 0.384842
Epoch 147
Validation prc-auc = 0.375594
Epoch 148
Validation prc-auc = 0.354453
Epoch 149
Loss = 6.0517e-04, PNorm = 81.7083, GNorm = 0.0105, lr_0 = 7.8430e-04
Validation prc-auc = 0.338080
Epoch 150
Validation prc-auc = 0.338604
Epoch 151
Validation prc-auc = 0.352490
Epoch 152
Validation prc-auc = 0.362504
Epoch 153
Validation prc-auc = 0.379103
Epoch 154
Loss = 1.0400e-03, PNorm = 81.7647, GNorm = 0.0493, lr_0 = 7.7759e-04
Validation prc-auc = 0.378827
Epoch 155
Validation prc-auc = 0.379297
Epoch 156
Validation prc-auc = 0.379985
Epoch 157
Validation prc-auc = 0.378914
Epoch 158
Validation prc-auc = 0.378304
Epoch 159
Loss = 6.6351e-04, PNorm = 81.7997, GNorm = 0.0867, lr_0 = 7.7095e-04
Validation prc-auc = 0.392720
Epoch 160
Validation prc-auc = 0.392722
Epoch 161
Validation prc-auc = 0.394256
Epoch 162
Validation prc-auc = 0.396418
Epoch 163
Validation prc-auc = 0.399493
Epoch 164
Loss = 2.5171e-03, PNorm = 81.8491, GNorm = 0.0216, lr_0 = 7.6436e-04
Validation prc-auc = 0.402096
Epoch 165
Validation prc-auc = 0.404532
Epoch 166
Validation prc-auc = 0.397914
Epoch 167
Validation prc-auc = 0.390584
Epoch 168
Validation prc-auc = 0.388439
Epoch 169
Loss = 9.2533e-04, PNorm = 81.8952, GNorm = 0.0041, lr_0 = 7.5782e-04
Validation prc-auc = 0.395467
Epoch 170
Validation prc-auc = 0.395472
Epoch 171
Validation prc-auc = 0.396183
Epoch 172
Validation prc-auc = 0.396185
Epoch 173
Validation prc-auc = 0.395248
Epoch 174
Loss = 8.6513e-04, PNorm = 81.9205, GNorm = 0.0022, lr_0 = 7.5134e-04
Validation prc-auc = 0.402271
Epoch 175
Validation prc-auc = 0.402592
Epoch 176
Validation prc-auc = 0.402844
Epoch 177
Validation prc-auc = 0.403095
Epoch 178
Validation prc-auc = 0.405157
Epoch 179
Loss = 1.1685e-03, PNorm = 81.9458, GNorm = 0.0973, lr_0 = 7.4492e-04
Validation prc-auc = 0.402531
Epoch 180
Validation prc-auc = 0.399196
Epoch 181
Validation prc-auc = 0.398149
Epoch 182
Validation prc-auc = 0.397341
Epoch 183
Validation prc-auc = 0.389955
Epoch 184
Loss = 1.1338e-02, PNorm = 82.0050, GNorm = 0.9364, lr_0 = 7.3855e-04
Validation prc-auc = 0.388646
Epoch 185
Validation prc-auc = 0.394909
Epoch 186
Validation prc-auc = 0.395336
Epoch 187
Validation prc-auc = 0.396529
Epoch 188
Validation prc-auc = 0.404429
Epoch 189
Loss = 4.5207e-04, PNorm = 82.0933, GNorm = 0.0063, lr_0 = 7.3224e-04
Validation prc-auc = 0.409239
Epoch 190
Validation prc-auc = 0.403636
Epoch 191
Validation prc-auc = 0.379989
Epoch 192
Validation prc-auc = 0.370293
Epoch 193
Validation prc-auc = 0.371007
Epoch 194
Loss = 6.4212e-04, PNorm = 82.1637, GNorm = 0.0309, lr_0 = 7.2598e-04
Validation prc-auc = 0.372266
Epoch 195
Validation prc-auc = 0.383680
Epoch 196
Validation prc-auc = 0.417187
Epoch 197
Validation prc-auc = 0.417216
Epoch 198
Validation prc-auc = 0.414886
Epoch 199
Loss = 6.7636e-04, PNorm = 82.2144, GNorm = 0.0502, lr_0 = 7.1977e-04
Validation prc-auc = 0.392698
Epoch 200
Validation prc-auc = 0.401130
Epoch 201
Validation prc-auc = 0.402479
Epoch 202
Validation prc-auc = 0.414250
Epoch 203
Validation prc-auc = 0.413576
Epoch 204
Loss = 1.3064e-02, PNorm = 82.3616, GNorm = 0.6583, lr_0 = 7.1362e-04
Validation prc-auc = 0.334659
Epoch 205
Validation prc-auc = 0.299923
Epoch 206
Validation prc-auc = 0.353661
Epoch 207
Validation prc-auc = 0.429878
Epoch 208
Validation prc-auc = 0.431233
Epoch 209
Loss = 3.3815e-03, PNorm = 82.5527, GNorm = 0.0267, lr_0 = 7.0752e-04
Validation prc-auc = 0.478740
Epoch 210
Validation prc-auc = 0.468733
Epoch 211
Validation prc-auc = 0.453436
Epoch 212
Validation prc-auc = 0.457731
Epoch 213
Validation prc-auc = 0.413803
Epoch 214
Loss = 4.9681e-03, PNorm = 82.8023, GNorm = 0.2542, lr_0 = 7.0147e-04
Validation prc-auc = 0.392495
Epoch 215
Validation prc-auc = 0.362161
Epoch 216
Validation prc-auc = 0.406569
Epoch 217
Validation prc-auc = 0.408069
Epoch 218
Validation prc-auc = 0.417422
Epoch 219
Loss = 1.7810e-03, PNorm = 82.9726, GNorm = 0.0836, lr_0 = 6.9548e-04
Validation prc-auc = 0.411263
Epoch 220
Validation prc-auc = 0.405093
Epoch 221
Validation prc-auc = 0.453757
Epoch 222
Validation prc-auc = 0.454275
Epoch 223
Validation prc-auc = 0.415464
Epoch 224
Loss = 5.4495e-03, PNorm = 83.1227, GNorm = 0.2693, lr_0 = 6.8953e-04
Validation prc-auc = 0.414588
Epoch 225
Validation prc-auc = 0.412749
Epoch 226
Validation prc-auc = 0.405412
Epoch 227
Validation prc-auc = 0.404446
Epoch 228
Validation prc-auc = 0.387345
Epoch 229
Loss = 2.1627e-03, PNorm = 83.2312, GNorm = 0.0299, lr_0 = 6.8364e-04
Validation prc-auc = 0.386805
Epoch 230
Validation prc-auc = 0.384397
Epoch 231
Validation prc-auc = 0.396474
Epoch 232
Validation prc-auc = 0.405620
Epoch 233
Validation prc-auc = 0.465784
Epoch 234
Loss = 2.3797e-03, PNorm = 83.2984, GNorm = 0.0827, lr_0 = 6.7779e-04
Validation prc-auc = 0.458987
Epoch 235
Validation prc-auc = 0.458815
Epoch 236
Validation prc-auc = 0.475465
Epoch 237
Validation prc-auc = 0.455585
Epoch 238
Validation prc-auc = 0.454217
Epoch 239
Loss = 4.3409e-04, PNorm = 83.3456, GNorm = 0.0085, lr_0 = 6.7200e-04
Validation prc-auc = 0.443731
Epoch 240
Validation prc-auc = 0.442257
Epoch 241
Validation prc-auc = 0.377548
Epoch 242
Validation prc-auc = 0.390045
Epoch 243
Validation prc-auc = 0.399378
Epoch 244
Loss = 1.3355e-03, PNorm = 83.3837, GNorm = 0.0475, lr_0 = 6.6625e-04
Validation prc-auc = 0.407102
Epoch 245
Validation prc-auc = 0.406483
Epoch 246
Validation prc-auc = 0.406062
Epoch 247
Validation prc-auc = 0.389319
Epoch 248
Validation prc-auc = 0.397504
Epoch 249
Loss = 2.6316e-04, PNorm = 83.4125, GNorm = 0.0091, lr_0 = 6.6056e-04
Validation prc-auc = 0.404826
Epoch 250
Validation prc-auc = 0.404826
Epoch 251
Validation prc-auc = 0.405435
Epoch 252
Validation prc-auc = 0.411855
Epoch 253
Validation prc-auc = 0.411591
Epoch 254
Loss = 1.6158e-04, PNorm = 83.4330, GNorm = 0.0061, lr_0 = 6.5491e-04
Validation prc-auc = 0.409680
Epoch 255
Validation prc-auc = 0.409865
Epoch 256
Validation prc-auc = 0.410068
Epoch 257
Validation prc-auc = 0.410068
Epoch 258
Validation prc-auc = 0.409953
Epoch 259
Loss = 1.4001e-04, PNorm = 83.4452, GNorm = 0.0035, lr_0 = 6.4931e-04
Validation prc-auc = 0.410038
Epoch 260
Validation prc-auc = 0.409239
Epoch 261
Validation prc-auc = 0.409127
Epoch 262
Validation prc-auc = 0.409127
Epoch 263
Validation prc-auc = 0.408600
Epoch 264
Loss = 1.0392e-04, PNorm = 83.4526, GNorm = 0.0022, lr_0 = 6.4376e-04
Validation prc-auc = 0.408600
Epoch 265
Validation prc-auc = 0.407767
Epoch 266
Validation prc-auc = 0.407682
Epoch 267
Validation prc-auc = 0.407682
Epoch 268
Validation prc-auc = 0.407682
Epoch 269
Loss = 2.2448e-04, PNorm = 83.4579, GNorm = 0.0012, lr_0 = 6.3826e-04
Validation prc-auc = 0.407757
Epoch 270
Validation prc-auc = 0.407757
Epoch 271
Validation prc-auc = 0.407072
Epoch 272
Validation prc-auc = 0.407267
Epoch 273
Validation prc-auc = 0.408708
Epoch 274
Loss = 9.1648e-05, PNorm = 83.4630, GNorm = 0.0011, lr_0 = 6.3280e-04
Validation prc-auc = 0.408617
Epoch 275
Validation prc-auc = 0.401868
Epoch 276
Validation prc-auc = 0.401779
Epoch 277
Validation prc-auc = 0.401779
Epoch 278
Validation prc-auc = 0.401779
Epoch 279
Loss = 6.7534e-05, PNorm = 83.4668, GNorm = 0.0014, lr_0 = 6.2739e-04
Validation prc-auc = 0.401981
Epoch 280
Validation prc-auc = 0.401981
Epoch 281
Validation prc-auc = 0.401981
Epoch 282
Validation prc-auc = 0.401156
Epoch 283
Validation prc-auc = 0.401156
Epoch 284
Loss = 6.8716e-05, PNorm = 83.4700, GNorm = 0.0017, lr_0 = 6.2203e-04
Validation prc-auc = 0.400680
Epoch 285
Validation prc-auc = 0.400570
Epoch 286
Validation prc-auc = 0.400570
Epoch 287
Validation prc-auc = 0.400570
Epoch 288
Validation prc-auc = 0.400464
Epoch 289
Loss = 7.8312e-05, PNorm = 83.4728, GNorm = 0.0036, lr_0 = 6.1671e-04
Validation prc-auc = 0.400464
Epoch 290
Validation prc-auc = 0.400464
Epoch 291
Validation prc-auc = 0.400464
Epoch 292
Validation prc-auc = 0.400464
Epoch 293
Validation prc-auc = 0.400464
Epoch 294
Loss = 7.2012e-05, PNorm = 83.4755, GNorm = 0.0011, lr_0 = 6.1144e-04
Validation prc-auc = 0.400464
Epoch 295
Validation prc-auc = 0.400464
Epoch 296
Validation prc-auc = 0.400464
Epoch 297
Validation prc-auc = 0.400681
Epoch 298
Validation prc-auc = 0.400681
Epoch 299
Loss = 7.5270e-05, PNorm = 83.4779, GNorm = 0.0011, lr_0 = 6.0621e-04
Validation prc-auc = 0.400681
Model 0 best validation prc-auc = 0.567249 on epoch 27
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.499300
Ensemble test prc-auc = 0.499300
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.395738
Epoch 1
Validation prc-auc = 0.192725
Epoch 2
Validation prc-auc = 0.415757
Epoch 3
Validation prc-auc = 0.349091
Epoch 4
Loss = 6.7168e-01, PNorm = 73.7895, GNorm = 0.4085, lr_0 = 6.5000e-04
Validation prc-auc = 0.461877
Epoch 5
Validation prc-auc = 0.438570
Epoch 6
Validation prc-auc = 0.321699
Epoch 7
Validation prc-auc = 0.131076
Epoch 8
Validation prc-auc = 0.446433
Epoch 9
Loss = 7.1861e-01, PNorm = 74.0702, GNorm = 1.2508, lr_0 = 9.9743e-04
Validation prc-auc = 0.428600
Epoch 10
Validation prc-auc = 0.400533
Epoch 11
Validation prc-auc = 0.384605
Epoch 12
Validation prc-auc = 0.391535
Epoch 13
Validation prc-auc = 0.393789
Epoch 14
Loss = 5.5090e-01, PNorm = 74.4702, GNorm = 0.6104, lr_0 = 9.8890e-04
Validation prc-auc = 0.395843
Epoch 15
Validation prc-auc = 0.428791
Epoch 16
Validation prc-auc = 0.470266
Epoch 17
Validation prc-auc = 0.438727
Epoch 18
Validation prc-auc = 0.468174
Epoch 19
Loss = 4.7281e-01, PNorm = 74.8610, GNorm = 0.4490, lr_0 = 9.8045e-04
Validation prc-auc = 0.482784
Epoch 20
Validation prc-auc = 0.528056
Epoch 21
Validation prc-auc = 0.533654
Epoch 22
Validation prc-auc = 0.491952
Epoch 23
Validation prc-auc = 0.520014
Epoch 24
Loss = 4.0420e-01, PNorm = 75.2640, GNorm = 1.3170, lr_0 = 9.7207e-04
Validation prc-auc = 0.538161
Epoch 25
Validation prc-auc = 0.540533
Epoch 26
Validation prc-auc = 0.521850
Epoch 27
Validation prc-auc = 0.530112
Epoch 28
Validation prc-auc = 0.543579
Epoch 29
Loss = 2.9023e-01, PNorm = 75.6857, GNorm = 0.5208, lr_0 = 9.6376e-04
Validation prc-auc = 0.539200
Epoch 30
Validation prc-auc = 0.517582
Epoch 31
Validation prc-auc = 0.527662
Epoch 32
Validation prc-auc = 0.522459
Epoch 33
Validation prc-auc = 0.516880
Epoch 34
Loss = 3.4020e-01, PNorm = 76.0932, GNorm = 0.8524, lr_0 = 9.5552e-04
Validation prc-auc = 0.524356
Epoch 35
Validation prc-auc = 0.535882
Epoch 36
Validation prc-auc = 0.532826
Epoch 37
Validation prc-auc = 0.524003
Epoch 38
Validation prc-auc = 0.520204
Epoch 39
Loss = 2.6713e-01, PNorm = 76.5104, GNorm = 3.0011, lr_0 = 9.4735e-04
Validation prc-auc = 0.503601
Epoch 40
Validation prc-auc = 0.502896
Epoch 41
Validation prc-auc = 0.481262
Epoch 42
Validation prc-auc = 0.499485
Epoch 43
Validation prc-auc = 0.505154
Epoch 44
Loss = 2.3314e-01, PNorm = 76.9359, GNorm = 3.2434, lr_0 = 9.3925e-04
Validation prc-auc = 0.489817
Epoch 45
Validation prc-auc = 0.446579
Epoch 46
Validation prc-auc = 0.446642
Epoch 47
Validation prc-auc = 0.481233
Epoch 48
Validation prc-auc = 0.451246
Epoch 49
Loss = 1.3641e-01, PNorm = 77.3581, GNorm = 0.5056, lr_0 = 9.3122e-04
Validation prc-auc = 0.445119
Epoch 50
Validation prc-auc = 0.432012
Epoch 51
Validation prc-auc = 0.392643
Epoch 52
Validation prc-auc = 0.464783
Epoch 53
Validation prc-auc = 0.389544
Epoch 54
Loss = 1.3664e-01, PNorm = 77.7403, GNorm = 3.3587, lr_0 = 9.2326e-04
Validation prc-auc = 0.447265
Epoch 55
Validation prc-auc = 0.453243
Epoch 56
Validation prc-auc = 0.442416
Epoch 57
Validation prc-auc = 0.467621
Epoch 58
Validation prc-auc = 0.466405
Epoch 59
Loss = 8.5001e-02, PNorm = 78.1355, GNorm = 0.7254, lr_0 = 9.1537e-04
Validation prc-auc = 0.388375
Epoch 60
Validation prc-auc = 0.427372
Epoch 61
Validation prc-auc = 0.429398
Epoch 62
Validation prc-auc = 0.418083
Epoch 63
Validation prc-auc = 0.372635
Epoch 64
Loss = 6.5675e-02, PNorm = 78.4948, GNorm = 0.6051, lr_0 = 9.0754e-04
Validation prc-auc = 0.372077
Epoch 65
Validation prc-auc = 0.441347
Epoch 66
Validation prc-auc = 0.440014
Epoch 67
Validation prc-auc = 0.390566
Epoch 68
Validation prc-auc = 0.406118
Epoch 69
Loss = 7.6430e-02, PNorm = 78.8064, GNorm = 0.5279, lr_0 = 8.9978e-04
Validation prc-auc = 0.369896
Epoch 70
Validation prc-auc = 0.368245
Epoch 71
Validation prc-auc = 0.438824
Epoch 72
Validation prc-auc = 0.470509
Epoch 73
Validation prc-auc = 0.466018
Epoch 74
Loss = 4.7372e-02, PNorm = 79.1242, GNorm = 0.7549, lr_0 = 8.9209e-04
Validation prc-auc = 0.412699
Epoch 75
Validation prc-auc = 0.407716
Epoch 76
Validation prc-auc = 0.399837
Epoch 77
Validation prc-auc = 0.368571
Epoch 78
Validation prc-auc = 0.412164
Epoch 79
Loss = 1.3429e-01, PNorm = 79.4865, GNorm = 2.1199, lr_0 = 8.8447e-04
Validation prc-auc = 0.406736
Epoch 80
Validation prc-auc = 0.386881
Epoch 81
Validation prc-auc = 0.444447
Epoch 82
Validation prc-auc = 0.456784
Epoch 83
Validation prc-auc = 0.407978
Epoch 84
Loss = 1.5392e-02, PNorm = 79.8168, GNorm = 0.1908, lr_0 = 8.7691e-04
Validation prc-auc = 0.408717
Epoch 85
Validation prc-auc = 0.405685
Epoch 86
Validation prc-auc = 0.406839
Epoch 87
Validation prc-auc = 0.448461
Epoch 88
Validation prc-auc = 0.449641
Epoch 89
Loss = 1.4712e-02, PNorm = 80.0681, GNorm = 0.2152, lr_0 = 8.6941e-04
Validation prc-auc = 0.440203
Epoch 90
Validation prc-auc = 0.429899
Epoch 91
Validation prc-auc = 0.416414
Epoch 92
Validation prc-auc = 0.379733
Epoch 93
Validation prc-auc = 0.427929
Epoch 94
Loss = 5.0168e-02, PNorm = 80.2501, GNorm = 1.5868, lr_0 = 8.6198e-04
Validation prc-auc = 0.378695
Epoch 95
Validation prc-auc = 0.385719
Epoch 96
Validation prc-auc = 0.389227
Epoch 97
Validation prc-auc = 0.391779
Epoch 98
Validation prc-auc = 0.388378
Epoch 99
Loss = 3.4195e-02, PNorm = 80.4227, GNorm = 0.1829, lr_0 = 8.5461e-04
Validation prc-auc = 0.375535
Epoch 100
Validation prc-auc = 0.368772
Epoch 101
Validation prc-auc = 0.357021
Epoch 102
Validation prc-auc = 0.345668
Epoch 103
Validation prc-auc = 0.395154
Epoch 104
Loss = 1.3387e-02, PNorm = 80.5755, GNorm = 0.4315, lr_0 = 8.4730e-04
Validation prc-auc = 0.415574
Epoch 105
Validation prc-auc = 0.395024
Epoch 106
Validation prc-auc = 0.441342
Epoch 107
Validation prc-auc = 0.401971
Epoch 108
Validation prc-auc = 0.390249
Epoch 109
Loss = 2.6211e-02, PNorm = 80.8052, GNorm = 0.5347, lr_0 = 8.4006e-04
Validation prc-auc = 0.392339
Epoch 110
Validation prc-auc = 0.411237
Epoch 111
Validation prc-auc = 0.419803
Epoch 112
Validation prc-auc = 0.414520
Epoch 113
Validation prc-auc = 0.365493
Epoch 114
Loss = 6.7091e-02, PNorm = 81.0336, GNorm = 0.6354, lr_0 = 8.3288e-04
Validation prc-auc = 0.403980
Epoch 115
Validation prc-auc = 0.318690
Epoch 116
Validation prc-auc = 0.311519
Epoch 117
Validation prc-auc = 0.333750
Epoch 118
Validation prc-auc = 0.387292
Epoch 119
Loss = 1.9745e-02, PNorm = 81.2193, GNorm = 0.5719, lr_0 = 8.2576e-04
Validation prc-auc = 0.385140
Epoch 120
Validation prc-auc = 0.392892
Epoch 121
Validation prc-auc = 0.394733
Epoch 122
Validation prc-auc = 0.390481
Epoch 123
Validation prc-auc = 0.386575
Epoch 124
Loss = 4.8117e-03, PNorm = 81.3839, GNorm = 0.1729, lr_0 = 8.1870e-04
Validation prc-auc = 0.388771
Epoch 125
Validation prc-auc = 0.399615
Epoch 126
Validation prc-auc = 0.398724
Epoch 127
Validation prc-auc = 0.395233
Epoch 128
Validation prc-auc = 0.394075
Epoch 129
Loss = 2.6898e-03, PNorm = 81.4818, GNorm = 0.1697, lr_0 = 8.1170e-04
Validation prc-auc = 0.385849
Epoch 130
Validation prc-auc = 0.385158
Epoch 131
Validation prc-auc = 0.384487
Epoch 132
Validation prc-auc = 0.434613
Epoch 133
Validation prc-auc = 0.434672
Epoch 134
Loss = 9.6068e-04, PNorm = 81.5496, GNorm = 0.0200, lr_0 = 8.0476e-04
Validation prc-auc = 0.461550
Epoch 135
Validation prc-auc = 0.461754
Epoch 136
Validation prc-auc = 0.461186
Epoch 137
Validation prc-auc = 0.461176
Epoch 138
Validation prc-auc = 0.461526
Epoch 139
Loss = 1.0532e-02, PNorm = 81.5913, GNorm = 0.8577, lr_0 = 7.9788e-04
Validation prc-auc = 0.468693
Epoch 140
Validation prc-auc = 0.462911
Epoch 141
Validation prc-auc = 0.470932
Epoch 142
Validation prc-auc = 0.391246
Epoch 143
Validation prc-auc = 0.393126
Epoch 144
Loss = 3.6599e-04, PNorm = 81.6471, GNorm = 0.0103, lr_0 = 7.9106e-04
Validation prc-auc = 0.396752
Epoch 145
Validation prc-auc = 0.395496
Epoch 146
Validation prc-auc = 0.381024
Epoch 147
Validation prc-auc = 0.378845
Epoch 148
Validation prc-auc = 0.388887
Epoch 149
Loss = 3.5075e-02, PNorm = 81.7113, GNorm = 0.0142, lr_0 = 7.8430e-04
Validation prc-auc = 0.390283
Epoch 150
Validation prc-auc = 0.386029
Epoch 151
Validation prc-auc = 0.435132
Epoch 152
Validation prc-auc = 0.430169
Epoch 153
Validation prc-auc = 0.411463
Epoch 154
Loss = 2.5973e-02, PNorm = 81.8082, GNorm = 2.3126, lr_0 = 7.7759e-04
Validation prc-auc = 0.370759
Epoch 155
Validation prc-auc = 0.382248
Epoch 156
Validation prc-auc = 0.389098
Epoch 157
Validation prc-auc = 0.397152
Epoch 158
Validation prc-auc = 0.400332
Epoch 159
Loss = 3.6041e-02, PNorm = 81.9228, GNorm = 0.7792, lr_0 = 7.7095e-04
Validation prc-auc = 0.392812
Epoch 160
Validation prc-auc = 0.378895
Epoch 161
Validation prc-auc = 0.368670
Epoch 162
Validation prc-auc = 0.330232
Epoch 163
Validation prc-auc = 0.368133
Epoch 164
Loss = 3.4077e-03, PNorm = 82.0513, GNorm = 0.2586, lr_0 = 7.6436e-04
Validation prc-auc = 0.376803
Epoch 165
Validation prc-auc = 0.376331
Epoch 166
Validation prc-auc = 0.380715
Epoch 167
Validation prc-auc = 0.379993
Epoch 168
Validation prc-auc = 0.377484
Epoch 169
Loss = 4.4878e-03, PNorm = 82.1611, GNorm = 0.0841, lr_0 = 7.5782e-04
Validation prc-auc = 0.377001
Epoch 170
Validation prc-auc = 0.377316
Epoch 171
Validation prc-auc = 0.376026
Epoch 172
Validation prc-auc = 0.378701
Epoch 173
Validation prc-auc = 0.379362
Epoch 174
Loss = 6.2231e-04, PNorm = 82.2418, GNorm = 0.0156, lr_0 = 7.5134e-04
Validation prc-auc = 0.388185
Epoch 175
Validation prc-auc = 0.382593
Epoch 176
Validation prc-auc = 0.372886
Epoch 177
Validation prc-auc = 0.372203
Epoch 178
Validation prc-auc = 0.368380
Epoch 179
Loss = 3.3432e-03, PNorm = 82.3040, GNorm = 0.0784, lr_0 = 7.4492e-04
Validation prc-auc = 0.355194
Epoch 180
Validation prc-auc = 0.407701
Epoch 181
Validation prc-auc = 0.406304
Epoch 182
Validation prc-auc = 0.406773
Epoch 183
Validation prc-auc = 0.406653
Epoch 184
Loss = 5.2778e-04, PNorm = 82.3422, GNorm = 0.0032, lr_0 = 7.3855e-04
Validation prc-auc = 0.406640
Epoch 185
Validation prc-auc = 0.406893
Epoch 186
Validation prc-auc = 0.407704
Epoch 187
Validation prc-auc = 0.413458
Epoch 188
Validation prc-auc = 0.414799
Epoch 189
Loss = 6.5285e-04, PNorm = 82.3635, GNorm = 0.0481, lr_0 = 7.3224e-04
Validation prc-auc = 0.370740
Epoch 190
Validation prc-auc = 0.442901
Epoch 191
Validation prc-auc = 0.433052
Epoch 192
Validation prc-auc = 0.459182
Epoch 193
Validation prc-auc = 0.387858
Epoch 194
Loss = 1.9750e-03, PNorm = 82.3992, GNorm = 0.1659, lr_0 = 7.2598e-04
Validation prc-auc = 0.381531
Epoch 195
Validation prc-auc = 0.388462
Epoch 196
Validation prc-auc = 0.376122
Epoch 197
Validation prc-auc = 0.375010
Epoch 198
Validation prc-auc = 0.471544
Epoch 199
Loss = 9.5686e-02, PNorm = 82.5037, GNorm = 5.7535, lr_0 = 7.1977e-04
Validation prc-auc = 0.403208
Epoch 200
Validation prc-auc = 0.408707
Epoch 201
Validation prc-auc = 0.405258
Epoch 202
Validation prc-auc = 0.404602
Epoch 203
Validation prc-auc = 0.367908
Epoch 204
Loss = 1.5215e-02, PNorm = 82.7810, GNorm = 0.1117, lr_0 = 7.1362e-04
Validation prc-auc = 0.341298
Epoch 205
Validation prc-auc = 0.322312
Epoch 206
Validation prc-auc = 0.302367
Epoch 207
Validation prc-auc = 0.286895
Epoch 208
Validation prc-auc = 0.276654
Epoch 209
Loss = 1.7756e-02, PNorm = 83.0638, GNorm = 0.1393, lr_0 = 7.0752e-04
Validation prc-auc = 0.294957
Epoch 210
Validation prc-auc = 0.303023
Epoch 211
Validation prc-auc = 0.306064
Epoch 212
Validation prc-auc = 0.357011
Epoch 213
Validation prc-auc = 0.370779
Epoch 214
Loss = 5.9008e-03, PNorm = 83.2577, GNorm = 0.1151, lr_0 = 7.0147e-04
Validation prc-auc = 0.365477
Epoch 215
Validation prc-auc = 0.357604
Epoch 216
Validation prc-auc = 0.352875
Epoch 217
Validation prc-auc = 0.360403
Epoch 218
Validation prc-auc = 0.375433
Epoch 219
Loss = 3.8994e-03, PNorm = 83.3887, GNorm = 0.3579, lr_0 = 6.9548e-04
Validation prc-auc = 0.374961
Epoch 220
Validation prc-auc = 0.368786
Epoch 221
Validation prc-auc = 0.359794
Epoch 222
Validation prc-auc = 0.360047
Epoch 223
Validation prc-auc = 0.359926
Epoch 224
Loss = 1.7928e-03, PNorm = 83.4836, GNorm = 0.0744, lr_0 = 6.8953e-04
Validation prc-auc = 0.340176
Epoch 225
Validation prc-auc = 0.340784
Epoch 226
Validation prc-auc = 0.334741
Epoch 227
Validation prc-auc = 0.334548
Epoch 228
Validation prc-auc = 0.334745
Epoch 229
Loss = 9.3621e-04, PNorm = 83.5421, GNorm = 0.0687, lr_0 = 6.8364e-04
Validation prc-auc = 0.340912
Epoch 230
Validation prc-auc = 0.341248
Epoch 231
Validation prc-auc = 0.351128
Epoch 232
Validation prc-auc = 0.371670
Epoch 233
Validation prc-auc = 0.366250
Epoch 234
Loss = 2.3833e-03, PNorm = 83.5806, GNorm = 0.1055, lr_0 = 6.7779e-04
Validation prc-auc = 0.370053
Epoch 235
Validation prc-auc = 0.371422
Epoch 236
Validation prc-auc = 0.332489
Epoch 237
Validation prc-auc = 0.335513
Epoch 238
Validation prc-auc = 0.333075
Epoch 239
Loss = 9.2027e-03, PNorm = 83.6297, GNorm = 0.5222, lr_0 = 6.7200e-04
Validation prc-auc = 0.332924
Epoch 240
Validation prc-auc = 0.314975
Epoch 241
Validation prc-auc = 0.315968
Epoch 242
Validation prc-auc = 0.315890
Epoch 243
Validation prc-auc = 0.315547
Epoch 244
Loss = 1.2140e-03, PNorm = 83.6811, GNorm = 0.0440, lr_0 = 6.6625e-04
Validation prc-auc = 0.315420
Epoch 245
Validation prc-auc = 0.315077
Epoch 246
Validation prc-auc = 0.315232
Epoch 247
Validation prc-auc = 0.308576
Epoch 248
Validation prc-auc = 0.308309
Epoch 249
Loss = 4.6623e-04, PNorm = 83.7134, GNorm = 0.0106, lr_0 = 6.6056e-04
Validation prc-auc = 0.308145
Epoch 250
Validation prc-auc = 0.307669
Epoch 251
Validation prc-auc = 0.300869
Epoch 252
Validation prc-auc = 0.300641
Epoch 253
Validation prc-auc = 0.300353
Epoch 254
Loss = 1.4722e-04, PNorm = 83.7320, GNorm = 0.0027, lr_0 = 6.5491e-04
Validation prc-auc = 0.300424
Epoch 255
Validation prc-auc = 0.300424
Epoch 256
Validation prc-auc = 0.300497
Epoch 257
Validation prc-auc = 0.300497
Epoch 258
Validation prc-auc = 0.300455
Epoch 259
Loss = 1.5551e-04, PNorm = 83.7424, GNorm = 0.0021, lr_0 = 6.4931e-04
Validation prc-auc = 0.300529
Epoch 260
Validation prc-auc = 0.300738
Epoch 261
Validation prc-auc = 0.301251
Epoch 262
Validation prc-auc = 0.301251
Epoch 263
Validation prc-auc = 0.301125
Epoch 264
Loss = 2.0615e-04, PNorm = 83.7501, GNorm = 0.0056, lr_0 = 6.4376e-04
Validation prc-auc = 0.301125
Epoch 265
Validation prc-auc = 0.301198
Epoch 266
Validation prc-auc = 0.307865
Epoch 267
Validation prc-auc = 0.307865
Epoch 268
Validation prc-auc = 0.308012
Epoch 269
Loss = 1.6108e-04, PNorm = 83.7565, GNorm = 0.0063, lr_0 = 6.3826e-04
Validation prc-auc = 0.308012
Epoch 270
Validation prc-auc = 0.308012
Epoch 271
Validation prc-auc = 0.308101
Epoch 272
Validation prc-auc = 0.308012
Epoch 273
Validation prc-auc = 0.307935
Epoch 274
Loss = 1.0879e-04, PNorm = 83.7617, GNorm = 0.0014, lr_0 = 6.3280e-04
Validation prc-auc = 0.307935
Epoch 275
Validation prc-auc = 0.307935
Epoch 276
Validation prc-auc = 0.307860
Epoch 277
Validation prc-auc = 0.307985
Epoch 278
Validation prc-auc = 0.307728
Epoch 279
Loss = 8.5597e-05, PNorm = 83.7664, GNorm = 0.0020, lr_0 = 6.2739e-04
Validation prc-auc = 0.307728
Epoch 280
Validation prc-auc = 0.307728
Epoch 281
Validation prc-auc = 0.307801
Epoch 282
Validation prc-auc = 0.307623
Epoch 283
Validation prc-auc = 0.307623
Epoch 284
Loss = 1.0743e-04, PNorm = 83.7714, GNorm = 0.0032, lr_0 = 6.2203e-04
Validation prc-auc = 0.307497
Epoch 285
Validation prc-auc = 0.307497
Epoch 286
Validation prc-auc = 0.307563
Epoch 287
Validation prc-auc = 0.307720
Epoch 288
Validation prc-auc = 0.307720
Epoch 289
Loss = 6.5645e-05, PNorm = 83.7762, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.307646
Epoch 290
Validation prc-auc = 0.307646
Epoch 291
Validation prc-auc = 0.307646
Epoch 292
Validation prc-auc = 0.307646
Epoch 293
Validation prc-auc = 0.307646
Epoch 294
Loss = 1.2612e-04, PNorm = 83.7811, GNorm = 0.0020, lr_0 = 6.1144e-04
Validation prc-auc = 0.307647
Epoch 295
Validation prc-auc = 0.307565
Epoch 296
Validation prc-auc = 0.307326
Epoch 297
Validation prc-auc = 0.307402
Epoch 298
Validation prc-auc = 0.307402
Epoch 299
Loss = 8.0648e-05, PNorm = 83.7868, GNorm = 0.0026, lr_0 = 6.0621e-04
Validation prc-auc = 0.307231
Model 0 best validation prc-auc = 0.543579 on epoch 28
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.606647
Ensemble test prc-auc = 0.606647
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.250702
Epoch 1
Validation prc-auc = 0.125962
Epoch 2
Validation prc-auc = 0.220763
Epoch 3
Validation prc-auc = 0.287086
Epoch 4
Loss = 6.7467e-01, PNorm = 73.7848, GNorm = 0.2738, lr_0 = 6.5000e-04
Validation prc-auc = 0.287912
Epoch 5
Validation prc-auc = 0.359479
Epoch 6
Validation prc-auc = 0.383855
Epoch 7
Validation prc-auc = 0.347131
Epoch 8
Validation prc-auc = 0.322453
Epoch 9
Loss = 6.1278e-01, PNorm = 74.0620, GNorm = 0.5359, lr_0 = 9.9743e-04
Validation prc-auc = 0.206940
Epoch 10
Validation prc-auc = 0.378666
Epoch 11
Validation prc-auc = 0.502540
Epoch 12
Validation prc-auc = 0.483826
Epoch 13
Validation prc-auc = 0.456638
Epoch 14
Loss = 4.7352e-01, PNorm = 74.4666, GNorm = 0.4451, lr_0 = 9.8890e-04
Validation prc-auc = 0.411064
Epoch 15
Validation prc-auc = 0.481991
Epoch 16
Validation prc-auc = 0.516750
Epoch 17
Validation prc-auc = 0.508176
Epoch 18
Validation prc-auc = 0.492353
Epoch 19
Loss = 4.2090e-01, PNorm = 74.9197, GNorm = 0.8578, lr_0 = 9.8045e-04
Validation prc-auc = 0.527601
Epoch 20
Validation prc-auc = 0.531803
Epoch 21
Validation prc-auc = 0.532660
Epoch 22
Validation prc-auc = 0.523457
Epoch 23
Validation prc-auc = 0.543184
Epoch 24
Loss = 3.2913e-01, PNorm = 75.3796, GNorm = 1.3644, lr_0 = 9.7207e-04
Validation prc-auc = 0.535505
Epoch 25
Validation prc-auc = 0.525093
Epoch 26
Validation prc-auc = 0.532848
Epoch 27
Validation prc-auc = 0.489706
Epoch 28
Validation prc-auc = 0.522038
Epoch 29
Loss = 3.2715e-01, PNorm = 75.8411, GNorm = 2.5314, lr_0 = 9.6376e-04
Validation prc-auc = 0.504408
Epoch 30
Validation prc-auc = 0.478747
Epoch 31
Validation prc-auc = 0.446789
Epoch 32
Validation prc-auc = 0.481362
Epoch 33
Validation prc-auc = 0.456203
Epoch 34
Loss = 1.9420e-01, PNorm = 76.3112, GNorm = 0.5793, lr_0 = 9.5552e-04
Validation prc-auc = 0.443817
Epoch 35
Validation prc-auc = 0.437290
Epoch 36
Validation prc-auc = 0.394434
Epoch 37
Validation prc-auc = 0.390004
Epoch 38
Validation prc-auc = 0.375611
Epoch 39
Loss = 2.1933e-01, PNorm = 76.7458, GNorm = 2.0741, lr_0 = 9.4735e-04
Validation prc-auc = 0.382351
Epoch 40
Validation prc-auc = 0.387736
Epoch 41
Validation prc-auc = 0.473744
Epoch 42
Validation prc-auc = 0.432632
Epoch 43
Validation prc-auc = 0.398326
Epoch 44
Loss = 1.6314e-01, PNorm = 77.1959, GNorm = 1.3193, lr_0 = 9.3925e-04
Validation prc-auc = 0.424594
Epoch 45
Validation prc-auc = 0.427893
Epoch 46
Validation prc-auc = 0.439534
Epoch 47
Validation prc-auc = 0.432671
Epoch 48
Validation prc-auc = 0.412438
Epoch 49
Loss = 2.3728e-01, PNorm = 77.5840, GNorm = 4.3891, lr_0 = 9.3122e-04
Validation prc-auc = 0.438368
Epoch 50
Validation prc-auc = 0.416347
Epoch 51
Validation prc-auc = 0.374066
Epoch 52
Validation prc-auc = 0.375293
Epoch 53
Validation prc-auc = 0.452507
Epoch 54
Loss = 1.1005e-01, PNorm = 77.9218, GNorm = 0.9793, lr_0 = 9.2326e-04
Validation prc-auc = 0.464123
Epoch 55
Validation prc-auc = 0.416719
Epoch 56
Validation prc-auc = 0.377739
Epoch 57
Validation prc-auc = 0.379267
Epoch 58
Validation prc-auc = 0.367443
Epoch 59
Loss = 5.2968e-02, PNorm = 78.3021, GNorm = 0.7235, lr_0 = 9.1537e-04
Validation prc-auc = 0.350333
Epoch 60
Validation prc-auc = 0.403525
Epoch 61
Validation prc-auc = 0.430780
Epoch 62
Validation prc-auc = 0.403301
Epoch 63
Validation prc-auc = 0.427310
Epoch 64
Loss = 4.8109e-02, PNorm = 78.6337, GNorm = 1.7422, lr_0 = 9.0754e-04
Validation prc-auc = 0.387616
Epoch 65
Validation prc-auc = 0.388133
Epoch 66
Validation prc-auc = 0.434638
Epoch 67
Validation prc-auc = 0.385909
Epoch 68
Validation prc-auc = 0.376492
Epoch 69
Loss = 4.9762e-02, PNorm = 78.8838, GNorm = 0.3058, lr_0 = 8.9978e-04
Validation prc-auc = 0.381136
Epoch 70
Validation prc-auc = 0.378966
Epoch 71
Validation prc-auc = 0.377668
Epoch 72
Validation prc-auc = 0.377317
Epoch 73
Validation prc-auc = 0.383995
Epoch 74
Loss = 3.5337e-02, PNorm = 79.0900, GNorm = 0.9189, lr_0 = 8.9209e-04
Validation prc-auc = 0.382958
Epoch 75
Validation prc-auc = 0.383383
Epoch 76
Validation prc-auc = 0.422197
Epoch 77
Validation prc-auc = 0.351013
Epoch 78
Validation prc-auc = 0.395206
Epoch 79
Loss = 3.2074e-02, PNorm = 79.2673, GNorm = 0.8345, lr_0 = 8.8447e-04
Validation prc-auc = 0.359336
Epoch 80
Validation prc-auc = 0.381305
Epoch 81
Validation prc-auc = 0.382962
Epoch 82
Validation prc-auc = 0.370795
Epoch 83
Validation prc-auc = 0.379134
Epoch 84
Loss = 3.1498e-02, PNorm = 79.4612, GNorm = 0.6463, lr_0 = 8.7691e-04
Validation prc-auc = 0.396320
Epoch 85
Validation prc-auc = 0.435156
Epoch 86
Validation prc-auc = 0.371156
Epoch 87
Validation prc-auc = 0.364837
Epoch 88
Validation prc-auc = 0.358236
Epoch 89
Loss = 6.2523e-02, PNorm = 79.6960, GNorm = 0.4198, lr_0 = 8.6941e-04
Validation prc-auc = 0.378924
Epoch 90
Validation prc-auc = 0.394379
Epoch 91
Validation prc-auc = 0.394071
Epoch 92
Validation prc-auc = 0.434626
Epoch 93
Validation prc-auc = 0.434408
Epoch 94
Loss = 1.5550e-02, PNorm = 79.9525, GNorm = 0.5318, lr_0 = 8.6198e-04
Validation prc-auc = 0.441861
Epoch 95
Validation prc-auc = 0.391446
Epoch 96
Validation prc-auc = 0.390240
Epoch 97
Validation prc-auc = 0.389670
Epoch 98
Validation prc-auc = 0.390075
Epoch 99
Loss = 4.4457e-02, PNorm = 80.1586, GNorm = 0.6727, lr_0 = 8.5461e-04
Validation prc-auc = 0.383373
Epoch 100
Validation prc-auc = 0.373944
Epoch 101
Validation prc-auc = 0.366824
Epoch 102
Validation prc-auc = 0.353424
Epoch 103
Validation prc-auc = 0.340449
Epoch 104
Loss = 3.3744e-03, PNorm = 80.2850, GNorm = 0.1059, lr_0 = 8.4730e-04
Validation prc-auc = 0.346310
Epoch 105
Validation prc-auc = 0.349964
Epoch 106
Validation prc-auc = 0.350330
Epoch 107
Validation prc-auc = 0.347896
Epoch 108
Validation prc-auc = 0.341659
Epoch 109
Loss = 1.3577e-02, PNorm = 80.3761, GNorm = 0.1125, lr_0 = 8.4006e-04
Validation prc-auc = 0.405014
Epoch 110
Validation prc-auc = 0.407970
Epoch 111
Validation prc-auc = 0.413458
Epoch 112
Validation prc-auc = 0.418079
Epoch 113
Validation prc-auc = 0.417966
Epoch 114
Loss = 1.9293e-02, PNorm = 80.4555, GNorm = 0.0618, lr_0 = 8.3288e-04
Validation prc-auc = 0.369262
Epoch 115
Validation prc-auc = 0.359821
Epoch 116
Validation prc-auc = 0.363217
Epoch 117
Validation prc-auc = 0.366562
Epoch 118
Validation prc-auc = 0.359990
Epoch 119
Loss = 5.1987e-03, PNorm = 80.5547, GNorm = 0.1608, lr_0 = 8.2576e-04
Validation prc-auc = 0.365651
Epoch 120
Validation prc-auc = 0.363138
Epoch 121
Validation prc-auc = 0.361732
Epoch 122
Validation prc-auc = 0.354992
Epoch 123
Validation prc-auc = 0.349978
Epoch 124
Loss = 1.6065e-03, PNorm = 80.6558, GNorm = 0.0955, lr_0 = 8.1870e-04
Validation prc-auc = 0.348699
Epoch 125
Validation prc-auc = 0.336198
Epoch 126
Validation prc-auc = 0.337048
Epoch 127
Validation prc-auc = 0.334219
Epoch 128
Validation prc-auc = 0.334922
Epoch 129
Loss = 1.0110e-03, PNorm = 80.7274, GNorm = 0.0201, lr_0 = 8.1170e-04
Validation prc-auc = 0.343943
Epoch 130
Validation prc-auc = 0.343933
Epoch 131
Validation prc-auc = 0.346947
Epoch 132
Validation prc-auc = 0.346664
Epoch 133
Validation prc-auc = 0.343539
Epoch 134
Loss = 6.9101e-04, PNorm = 80.7751, GNorm = 0.0289, lr_0 = 8.0476e-04
Validation prc-auc = 0.340432
Epoch 135
Validation prc-auc = 0.340157
Epoch 136
Validation prc-auc = 0.333447
Epoch 137
Validation prc-auc = 0.336314
Epoch 138
Validation prc-auc = 0.336432
Epoch 139
Loss = 1.8417e-04, PNorm = 80.8038, GNorm = 0.0104, lr_0 = 7.9788e-04
Validation prc-auc = 0.339276
Epoch 140
Validation prc-auc = 0.331101
Epoch 141
Validation prc-auc = 0.327043
Epoch 142
Validation prc-auc = 0.325404
Epoch 143
Validation prc-auc = 0.325679
Epoch 144
Loss = 4.4529e-04, PNorm = 80.8210, GNorm = 0.0251, lr_0 = 7.9106e-04
Validation prc-auc = 0.326017
Epoch 145
Validation prc-auc = 0.324603
Epoch 146
Validation prc-auc = 0.324603
Epoch 147
Validation prc-auc = 0.324284
Epoch 148
Validation prc-auc = 0.324238
Epoch 149
Loss = 6.9188e-04, PNorm = 80.8364, GNorm = 0.0943, lr_0 = 7.8430e-04
Validation prc-auc = 0.324970
Epoch 150
Validation prc-auc = 0.326822
Epoch 151
Validation prc-auc = 0.336584
Epoch 152
Validation prc-auc = 0.336678
Epoch 153
Validation prc-auc = 0.336979
Epoch 154
Loss = 1.6862e-04, PNorm = 80.8477, GNorm = 0.0081, lr_0 = 7.7759e-04
Validation prc-auc = 0.337069
Epoch 155
Validation prc-auc = 0.343123
Epoch 156
Validation prc-auc = 0.343051
Epoch 157
Validation prc-auc = 0.343051
Epoch 158
Validation prc-auc = 0.342870
Epoch 159
Loss = 7.8981e-05, PNorm = 80.8541, GNorm = 0.0045, lr_0 = 7.7095e-04
Validation prc-auc = 0.342800
Epoch 160
Validation prc-auc = 0.342713
Epoch 161
Validation prc-auc = 0.342528
Epoch 162
Validation prc-auc = 0.344543
Epoch 163
Validation prc-auc = 0.344749
Epoch 164
Loss = 8.3376e-05, PNorm = 80.8588, GNorm = 0.0015, lr_0 = 7.6436e-04
Validation prc-auc = 0.344749
Epoch 165
Validation prc-auc = 0.344749
Epoch 166
Validation prc-auc = 0.344749
Epoch 167
Validation prc-auc = 0.338995
Epoch 168
Validation prc-auc = 0.338862
Epoch 169
Loss = 6.8100e-05, PNorm = 80.8623, GNorm = 0.0023, lr_0 = 7.5782e-04
Validation prc-auc = 0.327751
Epoch 170
Validation prc-auc = 0.339042
Epoch 171
Validation prc-auc = 0.339446
Epoch 172
Validation prc-auc = 0.339316
Epoch 173
Validation prc-auc = 0.339204
Epoch 174
Loss = 1.5214e-04, PNorm = 80.8677, GNorm = 0.0076, lr_0 = 7.5134e-04
Validation prc-auc = 0.339204
Epoch 175
Validation prc-auc = 0.339204
Epoch 176
Validation prc-auc = 0.339204
Epoch 177
Validation prc-auc = 0.339063
Epoch 178
Validation prc-auc = 0.339063
Epoch 179
Loss = 1.0110e-04, PNorm = 80.8737, GNorm = 0.0023, lr_0 = 7.4492e-04
Validation prc-auc = 0.338836
Epoch 180
Validation prc-auc = 0.338835
Epoch 181
Validation prc-auc = 0.338702
Epoch 182
Validation prc-auc = 0.338702
Epoch 183
Validation prc-auc = 0.338549
Epoch 184
Loss = 8.5316e-05, PNorm = 80.8785, GNorm = 0.0062, lr_0 = 7.3855e-04
Validation prc-auc = 0.338420
Epoch 185
Validation prc-auc = 0.338463
Epoch 186
Validation prc-auc = 0.338376
Epoch 187
Validation prc-auc = 0.338205
Epoch 188
Validation prc-auc = 0.338205
Epoch 189
Loss = 9.0149e-05, PNorm = 80.8829, GNorm = 0.0017, lr_0 = 7.3224e-04
Validation prc-auc = 0.338291
Epoch 190
Validation prc-auc = 0.338291
Epoch 191
Validation prc-auc = 0.338291
Epoch 192
Validation prc-auc = 0.338275
Epoch 193
Validation prc-auc = 0.338598
Epoch 194
Loss = 8.2673e-05, PNorm = 80.8869, GNorm = 0.0027, lr_0 = 7.2598e-04
Validation prc-auc = 0.338687
Epoch 195
Validation prc-auc = 0.338771
Epoch 196
Validation prc-auc = 0.339062
Epoch 197
Validation prc-auc = 0.339062
Epoch 198
Validation prc-auc = 0.339424
Epoch 199
Loss = 6.3369e-05, PNorm = 80.8908, GNorm = 0.0013, lr_0 = 7.1977e-04
Validation prc-auc = 0.339355
Epoch 200
Validation prc-auc = 0.339355
Epoch 201
Validation prc-auc = 0.339355
Epoch 202
Validation prc-auc = 0.339355
Epoch 203
Validation prc-auc = 0.339355
Epoch 204
Loss = 1.0625e-04, PNorm = 80.8943, GNorm = 0.0021, lr_0 = 7.1362e-04
Validation prc-auc = 0.339355
Epoch 205
Validation prc-auc = 0.339355
Epoch 206
Validation prc-auc = 0.339222
Epoch 207
Validation prc-auc = 0.339222
Epoch 208
Validation prc-auc = 0.339222
Epoch 209
Loss = 3.3315e-05, PNorm = 80.8973, GNorm = 0.0020, lr_0 = 7.0752e-04
Validation prc-auc = 0.339222
Epoch 210
Validation prc-auc = 0.339005
Epoch 211
Validation prc-auc = 0.339005
Epoch 212
Validation prc-auc = 0.339005
Epoch 213
Validation prc-auc = 0.339005
Epoch 214
Loss = 6.8825e-05, PNorm = 80.9000, GNorm = 0.0024, lr_0 = 7.0147e-04
Validation prc-auc = 0.340929
Epoch 215
Validation prc-auc = 0.340929
Epoch 216
Validation prc-auc = 0.340929
Epoch 217
Validation prc-auc = 0.341058
Epoch 218
Validation prc-auc = 0.341147
Epoch 219
Loss = 4.2887e-05, PNorm = 80.9028, GNorm = 0.0013, lr_0 = 6.9548e-04
Validation prc-auc = 0.341147
Epoch 220
Validation prc-auc = 0.341018
Epoch 221
Validation prc-auc = 0.341018
Epoch 222
Validation prc-auc = 0.341018
Epoch 223
Validation prc-auc = 0.340929
Epoch 224
Loss = 6.6498e-05, PNorm = 80.9053, GNorm = 0.0011, lr_0 = 6.8953e-04
Validation prc-auc = 0.340929
Epoch 225
Validation prc-auc = 0.340929
Epoch 226
Validation prc-auc = 0.340772
Epoch 227
Validation prc-auc = 0.340772
Epoch 228
Validation prc-auc = 0.340772
Epoch 229
Loss = 3.1616e-05, PNorm = 80.9079, GNorm = 0.0008, lr_0 = 6.8364e-04
Validation prc-auc = 0.340929
Epoch 230
Validation prc-auc = 0.340929
Epoch 231
Validation prc-auc = 0.340929
Epoch 232
Validation prc-auc = 0.340929
Epoch 233
Validation prc-auc = 0.340929
Epoch 234
Loss = 3.3191e-05, PNorm = 80.9104, GNorm = 0.0011, lr_0 = 6.7779e-04
Validation prc-auc = 0.340929
Epoch 235
Validation prc-auc = 0.340929
Epoch 236
Validation prc-auc = 0.340929
Epoch 237
Validation prc-auc = 0.340843
Epoch 238
Validation prc-auc = 0.340843
Epoch 239
Loss = 3.0554e-05, PNorm = 80.9128, GNorm = 0.0009, lr_0 = 6.7200e-04
Validation prc-auc = 0.340843
Epoch 240
Validation prc-auc = 0.340843
Epoch 241
Validation prc-auc = 0.340843
Epoch 242
Validation prc-auc = 0.340843
Epoch 243
Validation prc-auc = 0.340843
Epoch 244
Loss = 4.9379e-05, PNorm = 80.9153, GNorm = 0.0030, lr_0 = 6.6625e-04
Validation prc-auc = 0.340972
Epoch 245
Validation prc-auc = 0.340972
Epoch 246
Validation prc-auc = 0.341135
Epoch 247
Validation prc-auc = 0.341135
Epoch 248
Validation prc-auc = 0.341135
Epoch 249
Loss = 3.0886e-05, PNorm = 80.9177, GNorm = 0.0007, lr_0 = 6.6056e-04
Validation prc-auc = 0.341135
Epoch 250
Validation prc-auc = 0.341135
Epoch 251
Validation prc-auc = 0.341135
Epoch 252
Validation prc-auc = 0.341135
Epoch 253
Validation prc-auc = 0.340972
Epoch 254
Loss = 3.9634e-05, PNorm = 80.9202, GNorm = 0.0010, lr_0 = 6.5491e-04
Validation prc-auc = 0.340972
Epoch 255
Validation prc-auc = 0.340929
Epoch 256
Validation prc-auc = 0.340804
Epoch 257
Validation prc-auc = 0.340804
Epoch 258
Validation prc-auc = 0.340804
Epoch 259
Loss = 2.3965e-05, PNorm = 80.9227, GNorm = 0.0009, lr_0 = 6.4931e-04
Validation prc-auc = 0.340804
Epoch 260
Validation prc-auc = 0.340717
Epoch 261
Validation prc-auc = 0.340649
Epoch 262
Validation prc-auc = 0.340649
Epoch 263
Validation prc-auc = 0.340527
Epoch 264
Loss = 2.3600e-05, PNorm = 80.9250, GNorm = 0.0009, lr_0 = 6.4376e-04
Validation prc-auc = 0.340527
Epoch 265
Validation prc-auc = 0.340527
Epoch 266
Validation prc-auc = 0.340527
Epoch 267
Validation prc-auc = 0.340527
Epoch 268
Validation prc-auc = 0.340527
Epoch 269
Loss = 3.2605e-05, PNorm = 80.9273, GNorm = 0.0006, lr_0 = 6.3826e-04
Validation prc-auc = 0.340649
Epoch 270
Validation prc-auc = 0.340649
Epoch 271
Validation prc-auc = 0.340527
Epoch 272
Validation prc-auc = 0.340527
Epoch 273
Validation prc-auc = 0.340527
Epoch 274
Loss = 4.0138e-05, PNorm = 80.9297, GNorm = 0.0019, lr_0 = 6.3280e-04
Validation prc-auc = 0.340527
Epoch 275
Validation prc-auc = 0.340527
Epoch 276
Validation prc-auc = 0.340527
Epoch 277
Validation prc-auc = 0.340527
Epoch 278
Validation prc-auc = 0.340649
Epoch 279
Loss = 2.9300e-05, PNorm = 80.9321, GNorm = 0.0007, lr_0 = 6.2739e-04
Validation prc-auc = 0.340649
Epoch 280
Validation prc-auc = 0.340649
Epoch 281
Validation prc-auc = 0.338811
Epoch 282
Validation prc-auc = 0.338811
Epoch 283
Validation prc-auc = 0.338811
Epoch 284
Loss = 4.3679e-05, PNorm = 80.9343, GNorm = 0.0029, lr_0 = 6.2203e-04
Validation prc-auc = 0.338974
Epoch 285
Validation prc-auc = 0.339099
Epoch 286
Validation prc-auc = 0.341112
Epoch 287
Validation prc-auc = 0.341112
Epoch 288
Validation prc-auc = 0.341112
Epoch 289
Loss = 2.2198e-05, PNorm = 80.9366, GNorm = 0.0013, lr_0 = 6.1671e-04
Validation prc-auc = 0.341112
Epoch 290
Validation prc-auc = 0.341241
Epoch 291
Validation prc-auc = 0.341112
Epoch 292
Validation prc-auc = 0.341112
Epoch 293
Validation prc-auc = 0.341112
Epoch 294
Loss = 3.2985e-05, PNorm = 80.9390, GNorm = 0.0014, lr_0 = 6.1144e-04
Validation prc-auc = 0.341112
Epoch 295
Validation prc-auc = 0.341045
Epoch 296
Validation prc-auc = 0.341045
Epoch 297
Validation prc-auc = 0.341045
Epoch 298
Validation prc-auc = 0.341045
Epoch 299
Loss = 3.2264e-05, PNorm = 80.9415, GNorm = 0.0023, lr_0 = 6.0621e-04
Validation prc-auc = 0.341044
Model 0 best validation prc-auc = 0.543184 on epoch 23
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.612355
Ensemble test prc-auc = 0.612355
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.585806
	Seed 1 ==> test prc-auc = 0.586841
	Seed 2 ==> test prc-auc = 0.533971
	Seed 3 ==> test prc-auc = 0.524572
	Seed 4 ==> test prc-auc = 0.604060
	Seed 5 ==> test prc-auc = 0.435849
	Seed 6 ==> test prc-auc = 0.623388
	Seed 7 ==> test prc-auc = 0.499300
	Seed 8 ==> test prc-auc = 0.606647
	Seed 9 ==> test prc-auc = 0.612355
Overall test prc-auc = 0.561279 +/- 0.057686
Elapsed time = 0:07:02
Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 4,
 'device': device(type='cuda', index=1),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': None,
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1700,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1700,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/from_cp_just_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': None,
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': None,
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': False,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.120022
Epoch 1
Validation prc-auc = 0.172599
Epoch 2
Validation prc-auc = 0.241461
Epoch 3
Validation prc-auc = 0.289820
Epoch 4
Loss = 6.4900e-01, PNorm = 73.7936, GNorm = 0.4816, lr_0 = 6.5000e-04
Validation prc-auc = 0.300016
Epoch 5
Validation prc-auc = 0.146647
Epoch 6
Validation prc-auc = 0.195022
Epoch 7
Validation prc-auc = 0.445319
Epoch 8
Validation prc-auc = 0.358320
Epoch 9
Loss = 5.5145e-01, PNorm = 74.0698, GNorm = 0.5907, lr_0 = 9.9743e-04
Validation prc-auc = 0.390475
Epoch 10
Validation prc-auc = 0.449719
Epoch 11
Validation prc-auc = 0.455006
Epoch 12
Validation prc-auc = 0.499398
Epoch 13
Validation prc-auc = 0.480535
Epoch 14
Loss = 4.9125e-01, PNorm = 74.4734, GNorm = 2.0502, lr_0 = 9.8890e-04
Validation prc-auc = 0.518542
Epoch 15
Validation prc-auc = 0.519675
Epoch 16
Validation prc-auc = 0.512321
Epoch 17
Validation prc-auc = 0.496962
Epoch 18
Validation prc-auc = 0.479183
Epoch 19
Loss = 3.7836e-01, PNorm = 74.8933, GNorm = 1.4134, lr_0 = 9.8045e-04
Validation prc-auc = 0.511894
Epoch 20
Validation prc-auc = 0.487176
Epoch 21
Validation prc-auc = 0.502509
Epoch 22
Validation prc-auc = 0.514190
Epoch 23
Validation prc-auc = 0.529955
Epoch 24
Loss = 3.0481e-01, PNorm = 75.3145, GNorm = 0.7773, lr_0 = 9.7207e-04
Validation prc-auc = 0.504987
Epoch 25
Validation prc-auc = 0.519069
Epoch 26
Validation prc-auc = 0.523020
Epoch 27
Validation prc-auc = 0.513260
Epoch 28
Validation prc-auc = 0.522673
Epoch 29
Loss = 3.2259e-01, PNorm = 75.8040, GNorm = 6.3992, lr_0 = 9.6376e-04
Validation prc-auc = 0.507148
Epoch 30
Validation prc-auc = 0.356276
Epoch 31
Validation prc-auc = 0.531215
Epoch 32
Validation prc-auc = 0.450731
Epoch 33
Validation prc-auc = 0.461484
Epoch 34
Loss = 3.1836e-01, PNorm = 76.2776, GNorm = 2.0382, lr_0 = 9.5552e-04
Validation prc-auc = 0.459704
Epoch 35
Validation prc-auc = 0.460027
Epoch 36
Validation prc-auc = 0.413044
Epoch 37
Validation prc-auc = 0.473245
Epoch 38
Validation prc-auc = 0.420659
Epoch 39
Loss = 2.8390e-01, PNorm = 76.7371, GNorm = 1.4620, lr_0 = 9.4735e-04
Validation prc-auc = 0.478772
Epoch 40
Validation prc-auc = 0.497555
Epoch 41
Validation prc-auc = 0.499070
Epoch 42
Validation prc-auc = 0.482226
Epoch 43
Validation prc-auc = 0.410367
Epoch 44
Loss = 1.4854e-01, PNorm = 77.1705, GNorm = 0.6541, lr_0 = 9.3925e-04
Validation prc-auc = 0.411116
Epoch 45
Validation prc-auc = 0.425216
Epoch 46
Validation prc-auc = 0.447449
Epoch 47
Validation prc-auc = 0.464167
Epoch 48
Validation prc-auc = 0.463776
Epoch 49
Loss = 1.1785e-01, PNorm = 77.5840, GNorm = 0.6192, lr_0 = 9.3122e-04
Validation prc-auc = 0.431869
Epoch 50
Validation prc-auc = 0.434714
Epoch 51
Validation prc-auc = 0.432578
Epoch 52
Validation prc-auc = 0.478327
Epoch 53
Validation prc-auc = 0.481472
Epoch 54
Loss = 9.3519e-02, PNorm = 77.9626, GNorm = 1.0974, lr_0 = 9.2326e-04
Validation prc-auc = 0.483468
Epoch 55
Validation prc-auc = 0.481935
Epoch 56
Validation prc-auc = 0.457484
Epoch 57
Validation prc-auc = 0.439155
Epoch 58
Validation prc-auc = 0.394763
Epoch 59
Loss = 6.9213e-02, PNorm = 78.3035, GNorm = 0.4449, lr_0 = 9.1537e-04
Validation prc-auc = 0.394118
Epoch 60
Validation prc-auc = 0.434254
Epoch 61
Validation prc-auc = 0.430133
Epoch 62
Validation prc-auc = 0.459763
Epoch 63
Validation prc-auc = 0.461644
Epoch 64
Loss = 3.3735e-02, PNorm = 78.5865, GNorm = 0.7175, lr_0 = 9.0754e-04
Validation prc-auc = 0.433775
Epoch 65
Validation prc-auc = 0.434404
Epoch 66
Validation prc-auc = 0.431808
Epoch 67
Validation prc-auc = 0.459998
Epoch 68
Validation prc-auc = 0.458569
Epoch 69
Loss = 3.3992e-02, PNorm = 78.7837, GNorm = 0.2838, lr_0 = 8.9978e-04
Validation prc-auc = 0.404694
Epoch 70
Validation prc-auc = 0.434627
Epoch 71
Validation prc-auc = 0.412244
Epoch 72
Validation prc-auc = 0.433695
Epoch 73
Validation prc-auc = 0.429124
Epoch 74
Loss = 3.6586e-01, PNorm = 79.0080, GNorm = 3.9220, lr_0 = 8.9209e-04
Validation prc-auc = 0.430442
Epoch 75
Validation prc-auc = 0.469297
Epoch 76
Validation prc-auc = 0.425169
Epoch 77
Validation prc-auc = 0.474435
Epoch 78
Validation prc-auc = 0.499506
Epoch 79
Loss = 1.1324e-01, PNorm = 79.4313, GNorm = 0.8495, lr_0 = 8.8447e-04
Validation prc-auc = 0.498021
Epoch 80
Validation prc-auc = 0.509349
Epoch 81
Validation prc-auc = 0.493943
Epoch 82
Validation prc-auc = 0.475479
Epoch 83
Validation prc-auc = 0.467792
Epoch 84
Loss = 6.6329e-02, PNorm = 79.8086, GNorm = 0.5484, lr_0 = 8.7691e-04
Validation prc-auc = 0.449201
Epoch 85
Validation prc-auc = 0.449763
Epoch 86
Validation prc-auc = 0.451525
Epoch 87
Validation prc-auc = 0.449333
Epoch 88
Validation prc-auc = 0.478024
Epoch 89
Loss = 1.0992e-01, PNorm = 80.0997, GNorm = 0.8099, lr_0 = 8.6941e-04
Validation prc-auc = 0.445998
Epoch 90
Validation prc-auc = 0.392531
Epoch 91
Validation prc-auc = 0.391141
Epoch 92
Validation prc-auc = 0.391895
Epoch 93
Validation prc-auc = 0.394352
Epoch 94
Loss = 6.1908e-02, PNorm = 80.3144, GNorm = 1.4528, lr_0 = 8.6198e-04
Validation prc-auc = 0.392896
Epoch 95
Validation prc-auc = 0.375696
Epoch 96
Validation prc-auc = 0.357411
Epoch 97
Validation prc-auc = 0.353894
Epoch 98
Validation prc-auc = 0.401479
Epoch 99
Loss = 4.1509e-02, PNorm = 80.4753, GNorm = 0.3000, lr_0 = 8.5461e-04
Validation prc-auc = 0.433456
Epoch 100
Validation prc-auc = 0.440398
Epoch 101
Validation prc-auc = 0.371004
Epoch 102
Validation prc-auc = 0.370103
Epoch 103
Validation prc-auc = 0.371210
Epoch 104
Loss = 1.3960e-02, PNorm = 80.6305, GNorm = 0.1660, lr_0 = 8.4730e-04
Validation prc-auc = 0.364005
Epoch 105
Validation prc-auc = 0.356798
Epoch 106
Validation prc-auc = 0.357787
Epoch 107
Validation prc-auc = 0.410506
Epoch 108
Validation prc-auc = 0.443521
Epoch 109
Loss = 1.9289e-02, PNorm = 80.7773, GNorm = 0.5038, lr_0 = 8.4006e-04
Validation prc-auc = 0.462003
Epoch 110
Validation prc-auc = 0.463344
Epoch 111
Validation prc-auc = 0.462202
Epoch 112
Validation prc-auc = 0.438894
Epoch 113
Validation prc-auc = 0.440535
Epoch 114
Loss = 1.1411e-02, PNorm = 80.9173, GNorm = 0.4624, lr_0 = 8.3288e-04
Validation prc-auc = 0.405545
Epoch 115
Validation prc-auc = 0.404456
Epoch 116
Validation prc-auc = 0.404001
Epoch 117
Validation prc-auc = 0.404781
Epoch 118
Validation prc-auc = 0.406204
Epoch 119
Loss = 8.1206e-03, PNorm = 81.0445, GNorm = 0.3107, lr_0 = 8.2576e-04
Validation prc-auc = 0.411150
Epoch 120
Validation prc-auc = 0.411412
Epoch 121
Validation prc-auc = 0.440355
Epoch 122
Validation prc-auc = 0.409160
Epoch 123
Validation prc-auc = 0.424837
Epoch 124
Loss = 8.2367e-03, PNorm = 81.1523, GNorm = 0.2199, lr_0 = 8.1870e-04
Validation prc-auc = 0.431741
Epoch 125
Validation prc-auc = 0.443099
Epoch 126
Validation prc-auc = 0.447213
Epoch 127
Validation prc-auc = 0.430501
Epoch 128
Validation prc-auc = 0.431978
Epoch 129
Loss = 6.1915e-03, PNorm = 81.2649, GNorm = 0.0812, lr_0 = 8.1170e-04
Validation prc-auc = 0.436765
Epoch 130
Validation prc-auc = 0.428219
Epoch 131
Validation prc-auc = 0.427552
Epoch 132
Validation prc-auc = 0.434464
Epoch 133
Validation prc-auc = 0.435791
Epoch 134
Loss = 3.5512e-03, PNorm = 81.3455, GNorm = 0.2418, lr_0 = 8.0476e-04
Validation prc-auc = 0.436165
Epoch 135
Validation prc-auc = 0.436288
Epoch 136
Validation prc-auc = 0.429169
Epoch 137
Validation prc-auc = 0.428780
Epoch 138
Validation prc-auc = 0.456128
Epoch 139
Loss = 8.9900e-04, PNorm = 81.4168, GNorm = 0.0219, lr_0 = 7.9788e-04
Validation prc-auc = 0.451309
Epoch 140
Validation prc-auc = 0.425433
Epoch 141
Validation prc-auc = 0.415741
Epoch 142
Validation prc-auc = 0.409678
Epoch 143
Validation prc-auc = 0.426278
Epoch 144
Loss = 2.2860e-03, PNorm = 81.4894, GNorm = 0.1531, lr_0 = 7.9106e-04
Validation prc-auc = 0.449164
Epoch 145
Validation prc-auc = 0.438485
Epoch 146
Validation prc-auc = 0.418953
Epoch 147
Validation prc-auc = 0.391866
Epoch 148
Validation prc-auc = 0.382570
Epoch 149
Loss = 8.1668e-04, PNorm = 81.5743, GNorm = 0.0436, lr_0 = 7.8430e-04
Validation prc-auc = 0.381425
Epoch 150
Validation prc-auc = 0.327647
Epoch 151
Validation prc-auc = 0.303735
Epoch 152
Validation prc-auc = 0.319237
Epoch 153
Validation prc-auc = 0.253285
Epoch 154
Loss = 2.2078e-03, PNorm = 81.6585, GNorm = 0.0597, lr_0 = 7.7759e-04
Validation prc-auc = 0.304996
Epoch 155
Validation prc-auc = 0.309961
Epoch 156
Validation prc-auc = 0.382031
Epoch 157
Validation prc-auc = 0.335620
Epoch 158
Validation prc-auc = 0.367637
Epoch 159
Loss = 1.1847e-01, PNorm = 81.7520, GNorm = 1.9811, lr_0 = 7.7095e-04
Validation prc-auc = 0.416968
Epoch 160
Validation prc-auc = 0.423980
Epoch 161
Validation prc-auc = 0.464894
Epoch 162
Validation prc-auc = 0.333603
Epoch 163
Validation prc-auc = 0.345085
Epoch 164
Loss = 1.1732e-02, PNorm = 81.9299, GNorm = 0.2629, lr_0 = 7.6436e-04
Validation prc-auc = 0.339651
Epoch 165
Validation prc-auc = 0.385998
Epoch 166
Validation prc-auc = 0.386166
Epoch 167
Validation prc-auc = 0.340851
Epoch 168
Validation prc-auc = 0.361280
Epoch 169
Loss = 2.7248e-03, PNorm = 82.0695, GNorm = 0.0327, lr_0 = 7.5782e-04
Validation prc-auc = 0.369145
Epoch 170
Validation prc-auc = 0.370231
Epoch 171
Validation prc-auc = 0.378680
Epoch 172
Validation prc-auc = 0.378798
Epoch 173
Validation prc-auc = 0.377276
Epoch 174
Loss = 7.9223e-03, PNorm = 82.1600, GNorm = 0.0327, lr_0 = 7.5134e-04
Validation prc-auc = 0.378243
Epoch 175
Validation prc-auc = 0.378070
Epoch 176
Validation prc-auc = 0.383084
Epoch 177
Validation prc-auc = 0.382937
Epoch 178
Validation prc-auc = 0.382559
Epoch 179
Loss = 2.5287e-03, PNorm = 82.2273, GNorm = 0.0880, lr_0 = 7.4492e-04
Validation prc-auc = 0.382380
Epoch 180
Validation prc-auc = 0.382494
Epoch 181
Validation prc-auc = 0.376796
Epoch 182
Validation prc-auc = 0.376538
Epoch 183
Validation prc-auc = 0.376538
Epoch 184
Loss = 1.4522e-03, PNorm = 82.2710, GNorm = 0.0679, lr_0 = 7.3855e-04
Validation prc-auc = 0.376533
Epoch 185
Validation prc-auc = 0.376770
Epoch 186
Validation prc-auc = 0.376596
Epoch 187
Validation prc-auc = 0.376596
Epoch 188
Validation prc-auc = 0.376305
Epoch 189
Loss = 4.8440e-04, PNorm = 82.2983, GNorm = 0.0105, lr_0 = 7.3224e-04
Validation prc-auc = 0.376220
Epoch 190
Validation prc-auc = 0.376225
Epoch 191
Validation prc-auc = 0.376375
Epoch 192
Validation prc-auc = 0.376326
Epoch 193
Validation prc-auc = 0.376364
Epoch 194
Loss = 5.4377e-04, PNorm = 82.3224, GNorm = 0.0141, lr_0 = 7.2598e-04
Validation prc-auc = 0.376169
Epoch 195
Validation prc-auc = 0.376076
Epoch 196
Validation prc-auc = 0.426352
Epoch 197
Validation prc-auc = 0.426244
Epoch 198
Validation prc-auc = 0.426363
Epoch 199
Loss = 3.5859e-04, PNorm = 82.3414, GNorm = 0.0165, lr_0 = 7.1977e-04
Validation prc-auc = 0.426137
Epoch 200
Validation prc-auc = 0.426072
Epoch 201
Validation prc-auc = 0.425841
Epoch 202
Validation prc-auc = 0.425841
Epoch 203
Validation prc-auc = 0.425841
Epoch 204
Loss = 1.6942e-04, PNorm = 82.3547, GNorm = 0.0042, lr_0 = 7.1362e-04
Validation prc-auc = 0.425762
Epoch 205
Validation prc-auc = 0.425643
Epoch 206
Validation prc-auc = 0.425657
Epoch 207
Validation prc-auc = 0.425722
Epoch 208
Validation prc-auc = 0.425786
Epoch 209
Loss = 1.8356e-04, PNorm = 82.3645, GNorm = 0.0026, lr_0 = 7.0752e-04
Validation prc-auc = 0.425938
Epoch 210
Validation prc-auc = 0.426014
Epoch 211
Validation prc-auc = 0.426014
Epoch 212
Validation prc-auc = 0.426595
Epoch 213
Validation prc-auc = 0.426779
Epoch 214
Loss = 1.4245e-04, PNorm = 82.3754, GNorm = 0.0058, lr_0 = 7.0147e-04
Validation prc-auc = 0.427025
Epoch 215
Validation prc-auc = 0.427025
Epoch 216
Validation prc-auc = 0.426963
Epoch 217
Validation prc-auc = 0.426716
Epoch 218
Validation prc-auc = 0.426480
Epoch 219
Loss = 9.3480e-05, PNorm = 82.3874, GNorm = 0.0029, lr_0 = 6.9548e-04
Validation prc-auc = 0.426135
Epoch 220
Validation prc-auc = 0.425918
Epoch 221
Validation prc-auc = 0.425799
Epoch 222
Validation prc-auc = 0.426016
Epoch 223
Validation prc-auc = 0.426016
Epoch 224
Loss = 2.2726e-04, PNorm = 82.3965, GNorm = 0.0037, lr_0 = 6.8953e-04
Validation prc-auc = 0.426541
Epoch 225
Validation prc-auc = 0.426541
Epoch 226
Validation prc-auc = 0.426723
Epoch 227
Validation prc-auc = 0.427058
Epoch 228
Validation prc-auc = 0.427058
Epoch 229
Loss = 1.2426e-04, PNorm = 82.4040, GNorm = 0.0028, lr_0 = 6.8364e-04
Validation prc-auc = 0.427329
Epoch 230
Validation prc-auc = 0.427329
Epoch 231
Validation prc-auc = 0.427213
Epoch 232
Validation prc-auc = 0.427135
Epoch 233
Validation prc-auc = 0.427135
Epoch 234
Loss = 9.0404e-05, PNorm = 82.4164, GNorm = 0.0025, lr_0 = 6.7779e-04
Validation prc-auc = 0.426865
Epoch 235
Validation prc-auc = 0.426543
Epoch 236
Validation prc-auc = 0.426608
Epoch 237
Validation prc-auc = 0.426128
Epoch 238
Validation prc-auc = 0.425762
Epoch 239
Loss = 1.1431e-04, PNorm = 82.4273, GNorm = 0.0023, lr_0 = 6.7200e-04
Validation prc-auc = 0.425710
Epoch 240
Validation prc-auc = 0.425550
Epoch 241
Validation prc-auc = 0.426233
Epoch 242
Validation prc-auc = 0.426316
Epoch 243
Validation prc-auc = 0.426322
Epoch 244
Loss = 9.2915e-05, PNorm = 82.4343, GNorm = 0.0027, lr_0 = 6.6625e-04
Validation prc-auc = 0.426316
Epoch 245
Validation prc-auc = 0.426672
Epoch 246
Validation prc-auc = 0.425951
Epoch 247
Validation prc-auc = 0.425951
Epoch 248
Validation prc-auc = 0.425829
Epoch 249
Loss = 1.7080e-04, PNorm = 82.4450, GNorm = 0.0066, lr_0 = 6.6056e-04
Validation prc-auc = 0.425979
Epoch 250
Validation prc-auc = 0.425979
Epoch 251
Validation prc-auc = 0.425850
Epoch 252
Validation prc-auc = 0.426148
Epoch 253
Validation prc-auc = 0.426074
Epoch 254
Loss = 4.9417e-05, PNorm = 82.4547, GNorm = 0.0013, lr_0 = 6.5491e-04
Validation prc-auc = 0.426384
Epoch 255
Validation prc-auc = 0.426384
Epoch 256
Validation prc-auc = 0.426384
Epoch 257
Validation prc-auc = 0.426384
Epoch 258
Validation prc-auc = 0.426321
Epoch 259
Loss = 8.5331e-05, PNorm = 82.4644, GNorm = 0.0014, lr_0 = 6.4931e-04
Validation prc-auc = 0.426384
Epoch 260
Validation prc-auc = 0.426705
Epoch 261
Validation prc-auc = 0.426523
Epoch 262
Validation prc-auc = 0.426523
Epoch 263
Validation prc-auc = 0.426523
Epoch 264
Loss = 8.8143e-05, PNorm = 82.4721, GNorm = 0.0047, lr_0 = 6.4376e-04
Validation prc-auc = 0.426523
Epoch 265
Validation prc-auc = 0.426716
Epoch 266
Validation prc-auc = 0.426780
Epoch 267
Validation prc-auc = 0.427242
Epoch 268
Validation prc-auc = 0.427051
Epoch 269
Loss = 5.5571e-05, PNorm = 82.4808, GNorm = 0.0023, lr_0 = 6.3826e-04
Validation prc-auc = 0.426976
Epoch 270
Validation prc-auc = 0.426716
Epoch 271
Validation prc-auc = 0.426485
Epoch 272
Validation prc-auc = 0.426485
Epoch 273
Validation prc-auc = 0.426090
Epoch 274
Loss = 3.8931e-05, PNorm = 82.4923, GNorm = 0.0015, lr_0 = 6.3280e-04
Validation prc-auc = 0.426090
Epoch 275
Validation prc-auc = 0.426164
Epoch 276
Validation prc-auc = 0.426244
Epoch 277
Validation prc-auc = 0.425998
Epoch 278
Validation prc-auc = 0.426244
Epoch 279
Loss = 3.6488e-05, PNorm = 82.4991, GNorm = 0.0009, lr_0 = 6.2739e-04
Validation prc-auc = 0.426244
Epoch 280
Validation prc-auc = 0.426244
Epoch 281
Validation prc-auc = 0.426357
Epoch 282
Validation prc-auc = 0.426344
Epoch 283
Validation prc-auc = 0.425993
Epoch 284
Loss = 3.0559e-05, PNorm = 82.5061, GNorm = 0.0011, lr_0 = 6.2203e-04
Validation prc-auc = 0.425874
Epoch 285
Validation prc-auc = 0.425946
Epoch 286
Validation prc-auc = 0.425946
Epoch 287
Validation prc-auc = 0.425805
Epoch 288
Validation prc-auc = 0.425870
Epoch 289
Loss = 3.0324e-05, PNorm = 82.5132, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.425870
Epoch 290
Validation prc-auc = 0.418096
Epoch 291
Validation prc-auc = 0.425852
Epoch 292
Validation prc-auc = 0.418248
Epoch 293
Validation prc-auc = 0.418313
Epoch 294
Loss = 3.0117e-05, PNorm = 82.5204, GNorm = 0.0012, lr_0 = 6.1144e-04
Validation prc-auc = 0.418432
Epoch 295
Validation prc-auc = 0.418432
Epoch 296
Validation prc-auc = 0.418432
Epoch 297
Validation prc-auc = 0.418432
Epoch 298
Validation prc-auc = 0.418432
Epoch 299
Loss = 8.0963e-05, PNorm = 82.5263, GNorm = 0.0045, lr_0 = 6.0621e-04
Validation prc-auc = 0.418432
Model 0 best validation prc-auc = 0.531215 on epoch 31
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.585806
Ensemble test prc-auc = 0.585806
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.374902
Epoch 1
Validation prc-auc = 0.161249
Epoch 2
Validation prc-auc = 0.164478
Epoch 3
Validation prc-auc = 0.265917
Epoch 4
Loss = 6.5564e-01, PNorm = 73.7914, GNorm = 0.4685, lr_0 = 6.5000e-04
Validation prc-auc = 0.275952
Epoch 5
Validation prc-auc = 0.276291
Epoch 6
Validation prc-auc = 0.368356
Epoch 7
Validation prc-auc = 0.395575
Epoch 8
Validation prc-auc = 0.370855
Epoch 9
Loss = 6.3184e-01, PNorm = 74.0865, GNorm = 1.4175, lr_0 = 9.9743e-04
Validation prc-auc = 0.470932
Epoch 10
Validation prc-auc = 0.408087
Epoch 11
Validation prc-auc = 0.461301
Epoch 12
Validation prc-auc = 0.479094
Epoch 13
Validation prc-auc = 0.477522
Epoch 14
Loss = 4.8048e-01, PNorm = 74.5186, GNorm = 0.7084, lr_0 = 9.8890e-04
Validation prc-auc = 0.521760
Epoch 15
Validation prc-auc = 0.464793
Epoch 16
Validation prc-auc = 0.493584
Epoch 17
Validation prc-auc = 0.445341
Epoch 18
Validation prc-auc = 0.517131
Epoch 19
Loss = 5.0237e-01, PNorm = 74.9544, GNorm = 0.5829, lr_0 = 9.8045e-04
Validation prc-auc = 0.539640
Epoch 20
Validation prc-auc = 0.490204
Epoch 21
Validation prc-auc = 0.465551
Epoch 22
Validation prc-auc = 0.515421
Epoch 23
Validation prc-auc = 0.541110
Epoch 24
Loss = 4.0038e-01, PNorm = 75.3886, GNorm = 1.4279, lr_0 = 9.7207e-04
Validation prc-auc = 0.527806
Epoch 25
Validation prc-auc = 0.530325
Epoch 26
Validation prc-auc = 0.529164
Epoch 27
Validation prc-auc = 0.485083
Epoch 28
Validation prc-auc = 0.474584
Epoch 29
Loss = 3.2304e-01, PNorm = 75.8141, GNorm = 0.7421, lr_0 = 9.6376e-04
Validation prc-auc = 0.450689
Epoch 30
Validation prc-auc = 0.488344
Epoch 31
Validation prc-auc = 0.455334
Epoch 32
Validation prc-auc = 0.474005
Epoch 33
Validation prc-auc = 0.493354
Epoch 34
Loss = 1.9892e-01, PNorm = 76.2910, GNorm = 0.5836, lr_0 = 9.5552e-04
Validation prc-auc = 0.464860
Epoch 35
Validation prc-auc = 0.455935
Epoch 36
Validation prc-auc = 0.492342
Epoch 37
Validation prc-auc = 0.471268
Epoch 38
Validation prc-auc = 0.388686
Epoch 39
Loss = 2.3795e-01, PNorm = 76.7459, GNorm = 4.3084, lr_0 = 9.4735e-04
Validation prc-auc = 0.393456
Epoch 40
Validation prc-auc = 0.402963
Epoch 41
Validation prc-auc = 0.401881
Epoch 42
Validation prc-auc = 0.468796
Epoch 43
Validation prc-auc = 0.493022
Epoch 44
Loss = 2.8166e-01, PNorm = 77.1737, GNorm = 1.0936, lr_0 = 9.3925e-04
Validation prc-auc = 0.482922
Epoch 45
Validation prc-auc = 0.447143
Epoch 46
Validation prc-auc = 0.400724
Epoch 47
Validation prc-auc = 0.399794
Epoch 48
Validation prc-auc = 0.451605
Epoch 49
Loss = 1.2211e-01, PNorm = 77.6471, GNorm = 0.4552, lr_0 = 9.3122e-04
Validation prc-auc = 0.402213
Epoch 50
Validation prc-auc = 0.402509
Epoch 51
Validation prc-auc = 0.399045
Epoch 52
Validation prc-auc = 0.396315
Epoch 53
Validation prc-auc = 0.392301
Epoch 54
Loss = 9.0181e-02, PNorm = 78.0702, GNorm = 0.4425, lr_0 = 9.2326e-04
Validation prc-auc = 0.375031
Epoch 55
Validation prc-auc = 0.390065
Epoch 56
Validation prc-auc = 0.397076
Epoch 57
Validation prc-auc = 0.478341
Epoch 58
Validation prc-auc = 0.480810
Epoch 59
Loss = 1.0370e-01, PNorm = 78.4029, GNorm = 1.9084, lr_0 = 9.1537e-04
Validation prc-auc = 0.453819
Epoch 60
Validation prc-auc = 0.430699
Epoch 61
Validation prc-auc = 0.415467
Epoch 62
Validation prc-auc = 0.424762
Epoch 63
Validation prc-auc = 0.431016
Epoch 64
Loss = 8.5116e-02, PNorm = 78.6876, GNorm = 0.4956, lr_0 = 9.0754e-04
Validation prc-auc = 0.430549
Epoch 65
Validation prc-auc = 0.438941
Epoch 66
Validation prc-auc = 0.433067
Epoch 67
Validation prc-auc = 0.429159
Epoch 68
Validation prc-auc = 0.382499
Epoch 69
Loss = 7.7225e-02, PNorm = 78.9151, GNorm = 0.3296, lr_0 = 8.9978e-04
Validation prc-auc = 0.382344
Epoch 70
Validation prc-auc = 0.367887
Epoch 71
Validation prc-auc = 0.343324
Epoch 72
Validation prc-auc = 0.314332
Epoch 73
Validation prc-auc = 0.370569
Epoch 74
Loss = 1.6062e-01, PNorm = 79.1252, GNorm = 6.0467, lr_0 = 8.9209e-04
Validation prc-auc = 0.369863
Epoch 75
Validation prc-auc = 0.390501
Epoch 76
Validation prc-auc = 0.374536
Epoch 77
Validation prc-auc = 0.459163
Epoch 78
Validation prc-auc = 0.371275
Epoch 79
Loss = 9.5258e-02, PNorm = 79.4902, GNorm = 0.9187, lr_0 = 8.8447e-04
Validation prc-auc = 0.380676
Epoch 80
Validation prc-auc = 0.441994
Epoch 81
Validation prc-auc = 0.445397
Epoch 82
Validation prc-auc = 0.432275
Epoch 83
Validation prc-auc = 0.382269
Epoch 84
Loss = 3.3276e-02, PNorm = 79.8878, GNorm = 0.4369, lr_0 = 8.7691e-04
Validation prc-auc = 0.377984
Epoch 85
Validation prc-auc = 0.379604
Epoch 86
Validation prc-auc = 0.408901
Epoch 87
Validation prc-auc = 0.405085
Epoch 88
Validation prc-auc = 0.410854
Epoch 89
Loss = 6.8158e-02, PNorm = 80.1855, GNorm = 0.6212, lr_0 = 8.6941e-04
Validation prc-auc = 0.344922
Epoch 90
Validation prc-auc = 0.347796
Epoch 91
Validation prc-auc = 0.353742
Epoch 92
Validation prc-auc = 0.327172
Epoch 93
Validation prc-auc = 0.319977
Epoch 94
Loss = 4.8848e-02, PNorm = 80.4174, GNorm = 1.8782, lr_0 = 8.6198e-04
Validation prc-auc = 0.327740
Epoch 95
Validation prc-auc = 0.326196
Epoch 96
Validation prc-auc = 0.333893
Epoch 97
Validation prc-auc = 0.336602
Epoch 98
Validation prc-auc = 0.342705
Epoch 99
Loss = 2.7039e-02, PNorm = 80.6153, GNorm = 0.3125, lr_0 = 8.5461e-04
Validation prc-auc = 0.374764
Epoch 100
Validation prc-auc = 0.363413
Epoch 101
Validation prc-auc = 0.381100
Epoch 102
Validation prc-auc = 0.382917
Epoch 103
Validation prc-auc = 0.375235
Epoch 104
Loss = 1.8775e-02, PNorm = 80.8032, GNorm = 0.1812, lr_0 = 8.4730e-04
Validation prc-auc = 0.378995
Epoch 105
Validation prc-auc = 0.370045
Epoch 106
Validation prc-auc = 0.345557
Epoch 107
Validation prc-auc = 0.353588
Epoch 108
Validation prc-auc = 0.354188
Epoch 109
Loss = 4.8696e-03, PNorm = 80.9590, GNorm = 0.0442, lr_0 = 8.4006e-04
Validation prc-auc = 0.345153
Epoch 110
Validation prc-auc = 0.336612
Epoch 111
Validation prc-auc = 0.347930
Epoch 112
Validation prc-auc = 0.354915
Epoch 113
Validation prc-auc = 0.346871
Epoch 114
Loss = 4.2175e-03, PNorm = 81.0569, GNorm = 0.0236, lr_0 = 8.3288e-04
Validation prc-auc = 0.343741
Epoch 115
Validation prc-auc = 0.336505
Epoch 116
Validation prc-auc = 0.335940
Epoch 117
Validation prc-auc = 0.344154
Epoch 118
Validation prc-auc = 0.355446
Epoch 119
Loss = 1.1717e-02, PNorm = 81.1403, GNorm = 0.6101, lr_0 = 8.2576e-04
Validation prc-auc = 0.347185
Epoch 120
Validation prc-auc = 0.316830
Epoch 121
Validation prc-auc = 0.284471
Epoch 122
Validation prc-auc = 0.284850
Epoch 123
Validation prc-auc = 0.293029
Epoch 124
Loss = 1.2443e-03, PNorm = 81.2172, GNorm = 0.0262, lr_0 = 8.1870e-04
Validation prc-auc = 0.305806
Epoch 125
Validation prc-auc = 0.305130
Epoch 126
Validation prc-auc = 0.313914
Epoch 127
Validation prc-auc = 0.320632
Epoch 128
Validation prc-auc = 0.323465
Epoch 129
Loss = 2.5052e-03, PNorm = 81.2658, GNorm = 0.0263, lr_0 = 8.1170e-04
Validation prc-auc = 0.342889
Epoch 130
Validation prc-auc = 0.345375
Epoch 131
Validation prc-auc = 0.347685
Epoch 132
Validation prc-auc = 0.365422
Epoch 133
Validation prc-auc = 0.356892
Epoch 134
Loss = 9.0667e-03, PNorm = 81.3163, GNorm = 0.0644, lr_0 = 8.0476e-04
Validation prc-auc = 0.368311
Epoch 135
Validation prc-auc = 0.345980
Epoch 136
Validation prc-auc = 0.343467
Epoch 137
Validation prc-auc = 0.336232
Epoch 138
Validation prc-auc = 0.357612
Epoch 139
Loss = 3.8221e-03, PNorm = 81.4022, GNorm = 0.2294, lr_0 = 7.9788e-04
Validation prc-auc = 0.371917
Epoch 140
Validation prc-auc = 0.363235
Epoch 141
Validation prc-auc = 0.363422
Epoch 142
Validation prc-auc = 0.384731
Epoch 143
Validation prc-auc = 0.385516
Epoch 144
Loss = 1.5102e-02, PNorm = 81.4791, GNorm = 0.7564, lr_0 = 7.9106e-04
Validation prc-auc = 0.387754
Epoch 145
Validation prc-auc = 0.400144
Epoch 146
Validation prc-auc = 0.381479
Epoch 147
Validation prc-auc = 0.353162
Epoch 148
Validation prc-auc = 0.337101
Epoch 149
Loss = 2.5394e-02, PNorm = 81.5745, GNorm = 0.0555, lr_0 = 7.8430e-04
Validation prc-auc = 0.352534
Epoch 150
Validation prc-auc = 0.338340
Epoch 151
Validation prc-auc = 0.342468
Epoch 152
Validation prc-auc = 0.323048
Epoch 153
Validation prc-auc = 0.346800
Epoch 154
Loss = 1.7330e-03, PNorm = 81.6790, GNorm = 0.0398, lr_0 = 7.7759e-04
Validation prc-auc = 0.353563
Epoch 155
Validation prc-auc = 0.353864
Epoch 156
Validation prc-auc = 0.336546
Epoch 157
Validation prc-auc = 0.343490
Epoch 158
Validation prc-auc = 0.339546
Epoch 159
Loss = 2.8350e-02, PNorm = 81.7620, GNorm = 0.0577, lr_0 = 7.7095e-04
Validation prc-auc = 0.384352
Epoch 160
Validation prc-auc = 0.286960
Epoch 161
Validation prc-auc = 0.289310
Epoch 162
Validation prc-auc = 0.332115
Epoch 163
Validation prc-auc = 0.344328
Epoch 164
Loss = 1.8660e-02, PNorm = 81.8813, GNorm = 0.7917, lr_0 = 7.6436e-04
Validation prc-auc = 0.373931
Epoch 165
Validation prc-auc = 0.377697
Epoch 166
Validation prc-auc = 0.349814
Epoch 167
Validation prc-auc = 0.351226
Epoch 168
Validation prc-auc = 0.351377
Epoch 169
Loss = 3.9472e-03, PNorm = 82.0264, GNorm = 0.2374, lr_0 = 7.5782e-04
Validation prc-auc = 0.371554
Epoch 170
Validation prc-auc = 0.380115
Epoch 171
Validation prc-auc = 0.387919
Epoch 172
Validation prc-auc = 0.394375
Epoch 173
Validation prc-auc = 0.395658
Epoch 174
Loss = 1.4288e-03, PNorm = 82.1176, GNorm = 0.0077, lr_0 = 7.5134e-04
Validation prc-auc = 0.396040
Epoch 175
Validation prc-auc = 0.396391
Epoch 176
Validation prc-auc = 0.395949
Epoch 177
Validation prc-auc = 0.396362
Epoch 178
Validation prc-auc = 0.397234
Epoch 179
Loss = 9.2842e-04, PNorm = 82.1733, GNorm = 0.0197, lr_0 = 7.4492e-04
Validation prc-auc = 0.397910
Epoch 180
Validation prc-auc = 0.392050
Epoch 181
Validation prc-auc = 0.391666
Epoch 182
Validation prc-auc = 0.391411
Epoch 183
Validation prc-auc = 0.384416
Epoch 184
Loss = 1.6789e-03, PNorm = 82.2074, GNorm = 0.0164, lr_0 = 7.3855e-04
Validation prc-auc = 0.393105
Epoch 185
Validation prc-auc = 0.388169
Epoch 186
Validation prc-auc = 0.388596
Epoch 187
Validation prc-auc = 0.388080
Epoch 188
Validation prc-auc = 0.387369
Epoch 189
Loss = 1.6806e-04, PNorm = 82.2329, GNorm = 0.0030, lr_0 = 7.3224e-04
Validation prc-auc = 0.387393
Epoch 190
Validation prc-auc = 0.387807
Epoch 191
Validation prc-auc = 0.387292
Epoch 192
Validation prc-auc = 0.387730
Epoch 193
Validation prc-auc = 0.387413
Epoch 194
Loss = 1.5007e-04, PNorm = 82.2467, GNorm = 0.0032, lr_0 = 7.2598e-04
Validation prc-auc = 0.387398
Epoch 195
Validation prc-auc = 0.387471
Epoch 196
Validation prc-auc = 0.387697
Epoch 197
Validation prc-auc = 0.387760
Epoch 198
Validation prc-auc = 0.387811
Epoch 199
Loss = 7.6470e-05, PNorm = 82.2567, GNorm = 0.0026, lr_0 = 7.1977e-04
Validation prc-auc = 0.387197
Epoch 200
Validation prc-auc = 0.387558
Epoch 201
Validation prc-auc = 0.387778
Epoch 202
Validation prc-auc = 0.388223
Epoch 203
Validation prc-auc = 0.387550
Epoch 204
Loss = 1.7162e-04, PNorm = 82.2664, GNorm = 0.0059, lr_0 = 7.1362e-04
Validation prc-auc = 0.386247
Epoch 205
Validation prc-auc = 0.386513
Epoch 206
Validation prc-auc = 0.385150
Epoch 207
Validation prc-auc = 0.384880
Epoch 208
Validation prc-auc = 0.385460
Epoch 209
Loss = 2.8802e-04, PNorm = 82.2760, GNorm = 0.0333, lr_0 = 7.0752e-04
Validation prc-auc = 0.385036
Epoch 210
Validation prc-auc = 0.385036
Epoch 211
Validation prc-auc = 0.385334
Epoch 212
Validation prc-auc = 0.385211
Epoch 213
Validation prc-auc = 0.384656
Epoch 214
Loss = 4.9269e-05, PNorm = 82.2815, GNorm = 0.0018, lr_0 = 7.0147e-04
Validation prc-auc = 0.384136
Epoch 215
Validation prc-auc = 0.384724
Epoch 216
Validation prc-auc = 0.384724
Epoch 217
Validation prc-auc = 0.384492
Epoch 218
Validation prc-auc = 0.384411
Epoch 219
Loss = 7.5909e-05, PNorm = 82.2858, GNorm = 0.0023, lr_0 = 6.9548e-04
Validation prc-auc = 0.379899
Epoch 220
Validation prc-auc = 0.379734
Epoch 221
Validation prc-auc = 0.379577
Epoch 222
Validation prc-auc = 0.379449
Epoch 223
Validation prc-auc = 0.379223
Epoch 224
Loss = 8.3299e-05, PNorm = 82.2894, GNorm = 0.0008, lr_0 = 6.8953e-04
Validation prc-auc = 0.379392
Epoch 225
Validation prc-auc = 0.379392
Epoch 226
Validation prc-auc = 0.379392
Epoch 227
Validation prc-auc = 0.379528
Epoch 228
Validation prc-auc = 0.379528
Epoch 229
Loss = 2.5866e-05, PNorm = 82.2922, GNorm = 0.0007, lr_0 = 6.8364e-04
Validation prc-auc = 0.379292
Epoch 230
Validation prc-auc = 0.379224
Epoch 231
Validation prc-auc = 0.379138
Epoch 232
Validation prc-auc = 0.379069
Epoch 233
Validation prc-auc = 0.379069
Epoch 234
Loss = 3.3652e-05, PNorm = 82.2946, GNorm = 0.0008, lr_0 = 6.7779e-04
Validation prc-auc = 0.378387
Epoch 235
Validation prc-auc = 0.378287
Epoch 236
Validation prc-auc = 0.378513
Epoch 237
Validation prc-auc = 0.378454
Epoch 238
Validation prc-auc = 0.378454
Epoch 239
Loss = 4.4570e-05, PNorm = 82.2970, GNorm = 0.0033, lr_0 = 6.7200e-04
Validation prc-auc = 0.378523
Epoch 240
Validation prc-auc = 0.378431
Epoch 241
Validation prc-auc = 0.378578
Epoch 242
Validation prc-auc = 0.378578
Epoch 243
Validation prc-auc = 0.378426
Epoch 244
Loss = 2.6721e-05, PNorm = 82.2999, GNorm = 0.0008, lr_0 = 6.6625e-04
Validation prc-auc = 0.378279
Epoch 245
Validation prc-auc = 0.377837
Epoch 246
Validation prc-auc = 0.377622
Epoch 247
Validation prc-auc = 0.377753
Epoch 248
Validation prc-auc = 0.377610
Epoch 249
Loss = 1.7945e-05, PNorm = 82.3026, GNorm = 0.0004, lr_0 = 6.6056e-04
Validation prc-auc = 0.377610
Epoch 250
Validation prc-auc = 0.377400
Epoch 251
Validation prc-auc = 0.376788
Epoch 252
Validation prc-auc = 0.376788
Epoch 253
Validation prc-auc = 0.376788
Epoch 254
Loss = 1.3306e-05, PNorm = 82.3045, GNorm = 0.0004, lr_0 = 6.5491e-04
Validation prc-auc = 0.376857
Epoch 255
Validation prc-auc = 0.376857
Epoch 256
Validation prc-auc = 0.376857
Epoch 257
Validation prc-auc = 0.376928
Epoch 258
Validation prc-auc = 0.376928
Epoch 259
Loss = 1.0570e-05, PNorm = 82.3061, GNorm = 0.0004, lr_0 = 6.4931e-04
Validation prc-auc = 0.377066
Epoch 260
Validation prc-auc = 0.377066
Epoch 261
Validation prc-auc = 0.377066
Epoch 262
Validation prc-auc = 0.377066
Epoch 263
Validation prc-auc = 0.377066
Epoch 264
Loss = 1.6843e-05, PNorm = 82.3077, GNorm = 0.0006, lr_0 = 6.4376e-04
Validation prc-auc = 0.377211
Epoch 265
Validation prc-auc = 0.377211
Epoch 266
Validation prc-auc = 0.377211
Epoch 267
Validation prc-auc = 0.377066
Epoch 268
Validation prc-auc = 0.377066
Epoch 269
Loss = 9.5102e-06, PNorm = 82.3094, GNorm = 0.0003, lr_0 = 6.3826e-04
Validation prc-auc = 0.377137
Epoch 270
Validation prc-auc = 0.377196
Epoch 271
Validation prc-auc = 0.377196
Epoch 272
Validation prc-auc = 0.377196
Epoch 273
Validation prc-auc = 0.377058
Epoch 274
Loss = 1.3034e-05, PNorm = 82.3110, GNorm = 0.0004, lr_0 = 6.3280e-04
Validation prc-auc = 0.376672
Epoch 275
Validation prc-auc = 0.376822
Epoch 276
Validation prc-auc = 0.376688
Epoch 277
Validation prc-auc = 0.376688
Epoch 278
Validation prc-auc = 0.376688
Epoch 279
Loss = 1.5714e-05, PNorm = 82.3123, GNorm = 0.0011, lr_0 = 6.2739e-04
Validation prc-auc = 0.376688
Epoch 280
Validation prc-auc = 0.376688
Epoch 281
Validation prc-auc = 0.376688
Epoch 282
Validation prc-auc = 0.376688
Epoch 283
Validation prc-auc = 0.376688
Epoch 284
Loss = 6.4825e-06, PNorm = 82.3137, GNorm = 0.0003, lr_0 = 6.2203e-04
Validation prc-auc = 0.376547
Epoch 285
Validation prc-auc = 0.376338
Epoch 286
Validation prc-auc = 0.376338
Epoch 287
Validation prc-auc = 0.376338
Epoch 288
Validation prc-auc = 0.376547
Epoch 289
Loss = 1.3806e-05, PNorm = 82.3148, GNorm = 0.0011, lr_0 = 6.1671e-04
Validation prc-auc = 0.376547
Epoch 290
Validation prc-auc = 0.376547
Epoch 291
Validation prc-auc = 0.376547
Epoch 292
Validation prc-auc = 0.376489
Epoch 293
Validation prc-auc = 0.376489
Epoch 294
Loss = 1.3300e-05, PNorm = 82.3159, GNorm = 0.0007, lr_0 = 6.1144e-04
Validation prc-auc = 0.376489
Epoch 295
Validation prc-auc = 0.376630
Epoch 296
Validation prc-auc = 0.376489
Epoch 297
Validation prc-auc = 0.376489
Epoch 298
Validation prc-auc = 0.376417
Epoch 299
Loss = 1.3648e-05, PNorm = 82.3173, GNorm = 0.0003, lr_0 = 6.0621e-04
Validation prc-auc = 0.376417
Model 0 best validation prc-auc = 0.541110 on epoch 23
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.586841
Ensemble test prc-auc = 0.586841
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.098973
Epoch 1
Validation prc-auc = 0.137361
Epoch 2
Validation prc-auc = 0.285812
Epoch 3
Validation prc-auc = 0.150636
Epoch 4
Loss = 6.6934e-01, PNorm = 73.7928, GNorm = 0.4008, lr_0 = 6.5000e-04
Validation prc-auc = 0.188611
Epoch 5
Validation prc-auc = 0.388606
Epoch 6
Validation prc-auc = 0.372845
Epoch 7
Validation prc-auc = 0.488340
Epoch 8
Validation prc-auc = 0.358225
Epoch 9
Loss = 6.5015e-01, PNorm = 74.0734, GNorm = 0.4097, lr_0 = 9.9743e-04
Validation prc-auc = 0.436886
Epoch 10
Validation prc-auc = 0.464893
Epoch 11
Validation prc-auc = 0.501635
Epoch 12
Validation prc-auc = 0.506838
Epoch 13
Validation prc-auc = 0.502123
Epoch 14
Loss = 6.1937e-01, PNorm = 74.4485, GNorm = 0.2644, lr_0 = 9.8890e-04
Validation prc-auc = 0.491809
Epoch 15
Validation prc-auc = 0.456742
Epoch 16
Validation prc-auc = 0.368027
Epoch 17
Validation prc-auc = 0.386512
Epoch 18
Validation prc-auc = 0.432711
Epoch 19
Loss = 4.3296e-01, PNorm = 74.8594, GNorm = 0.2987, lr_0 = 9.8045e-04
Validation prc-auc = 0.410551
Epoch 20
Validation prc-auc = 0.464186
Epoch 21
Validation prc-auc = 0.491142
Epoch 22
Validation prc-auc = 0.533226
Epoch 23
Validation prc-auc = 0.386576
Epoch 24
Loss = 4.6486e-01, PNorm = 75.2320, GNorm = 0.4532, lr_0 = 9.7207e-04
Validation prc-auc = 0.387283
Epoch 25
Validation prc-auc = 0.437242
Epoch 26
Validation prc-auc = 0.474584
Epoch 27
Validation prc-auc = 0.470647
Epoch 28
Validation prc-auc = 0.486098
Epoch 29
Loss = 4.6913e-01, PNorm = 75.6148, GNorm = 0.5013, lr_0 = 9.6376e-04
Validation prc-auc = 0.529569
Epoch 30
Validation prc-auc = 0.539000
Epoch 31
Validation prc-auc = 0.538356
Epoch 32
Validation prc-auc = 0.540650
Epoch 33
Validation prc-auc = 0.538030
Epoch 34
Loss = 3.5061e-01, PNorm = 75.9631, GNorm = 0.4152, lr_0 = 9.5552e-04
Validation prc-auc = 0.539796
Epoch 35
Validation prc-auc = 0.522394
Epoch 36
Validation prc-auc = 0.515745
Epoch 37
Validation prc-auc = 0.527452
Epoch 38
Validation prc-auc = 0.523233
Epoch 39
Loss = 3.7586e-01, PNorm = 76.3348, GNorm = 3.3386, lr_0 = 9.4735e-04
Validation prc-auc = 0.520635
Epoch 40
Validation prc-auc = 0.516354
Epoch 41
Validation prc-auc = 0.508227
Epoch 42
Validation prc-auc = 0.520206
Epoch 43
Validation prc-auc = 0.482107
Epoch 44
Loss = 4.3939e-01, PNorm = 76.6761, GNorm = 0.9970, lr_0 = 9.3925e-04
Validation prc-auc = 0.509801
Epoch 45
Validation prc-auc = 0.528506
Epoch 46
Validation prc-auc = 0.499621
Epoch 47
Validation prc-auc = 0.499614
Epoch 48
Validation prc-auc = 0.500709
Epoch 49
Loss = 2.7312e-01, PNorm = 77.0602, GNorm = 2.0892, lr_0 = 9.3122e-04
Validation prc-auc = 0.498507
Epoch 50
Validation prc-auc = 0.493754
Epoch 51
Validation prc-auc = 0.488864
Epoch 52
Validation prc-auc = 0.463866
Epoch 53
Validation prc-auc = 0.434665
Epoch 54
Loss = 1.3648e-01, PNorm = 77.4449, GNorm = 0.5896, lr_0 = 9.2326e-04
Validation prc-auc = 0.437413
Epoch 55
Validation prc-auc = 0.464630
Epoch 56
Validation prc-auc = 0.456748
Epoch 57
Validation prc-auc = 0.421258
Epoch 58
Validation prc-auc = 0.445522
Epoch 59
Loss = 1.2267e-01, PNorm = 77.8171, GNorm = 0.2192, lr_0 = 9.1537e-04
Validation prc-auc = 0.428664
Epoch 60
Validation prc-auc = 0.477406
Epoch 61
Validation prc-auc = 0.368943
Epoch 62
Validation prc-auc = 0.344584
Epoch 63
Validation prc-auc = 0.327536
Epoch 64
Loss = 9.0983e-02, PNorm = 78.1789, GNorm = 0.8998, lr_0 = 9.0754e-04
Validation prc-auc = 0.379993
Epoch 65
Validation prc-auc = 0.392782
Epoch 66
Validation prc-auc = 0.470000
Epoch 67
Validation prc-auc = 0.451145
Epoch 68
Validation prc-auc = 0.434488
Epoch 69
Loss = 7.5992e-02, PNorm = 78.5247, GNorm = 2.4032, lr_0 = 8.9978e-04
Validation prc-auc = 0.428142
Epoch 70
Validation prc-auc = 0.374049
Epoch 71
Validation prc-auc = 0.359285
Epoch 72
Validation prc-auc = 0.323155
Epoch 73
Validation prc-auc = 0.299588
Epoch 74
Loss = 6.7368e-02, PNorm = 78.8215, GNorm = 0.8190, lr_0 = 8.9209e-04
Validation prc-auc = 0.301630
Epoch 75
Validation prc-auc = 0.297716
Epoch 76
Validation prc-auc = 0.367926
Epoch 77
Validation prc-auc = 0.413349
Epoch 78
Validation prc-auc = 0.434767
Epoch 79
Loss = 1.5415e-01, PNorm = 79.0783, GNorm = 1.6034, lr_0 = 8.8447e-04
Validation prc-auc = 0.471429
Epoch 80
Validation prc-auc = 0.441092
Epoch 81
Validation prc-auc = 0.367206
Epoch 82
Validation prc-auc = 0.379188
Epoch 83
Validation prc-auc = 0.435616
Epoch 84
Loss = 8.8463e-02, PNorm = 79.3617, GNorm = 0.5404, lr_0 = 8.7691e-04
Validation prc-auc = 0.417730
Epoch 85
Validation prc-auc = 0.384537
Epoch 86
Validation prc-auc = 0.389210
Epoch 87
Validation prc-auc = 0.390223
Epoch 88
Validation prc-auc = 0.469201
Epoch 89
Loss = 8.6460e-02, PNorm = 79.6313, GNorm = 1.3962, lr_0 = 8.6941e-04
Validation prc-auc = 0.461814
Epoch 90
Validation prc-auc = 0.371639
Epoch 91
Validation prc-auc = 0.352350
Epoch 92
Validation prc-auc = 0.371330
Epoch 93
Validation prc-auc = 0.294602
Epoch 94
Loss = 6.9157e-02, PNorm = 79.8676, GNorm = 1.2530, lr_0 = 8.6198e-04
Validation prc-auc = 0.341640
Epoch 95
Validation prc-auc = 0.377552
Epoch 96
Validation prc-auc = 0.330299
Epoch 97
Validation prc-auc = 0.355675
Epoch 98
Validation prc-auc = 0.341538
Epoch 99
Loss = 2.1191e-02, PNorm = 80.0583, GNorm = 0.7215, lr_0 = 8.5461e-04
Validation prc-auc = 0.342955
Epoch 100
Validation prc-auc = 0.346326
Epoch 101
Validation prc-auc = 0.337360
Epoch 102
Validation prc-auc = 0.352750
Epoch 103
Validation prc-auc = 0.360541
Epoch 104
Loss = 6.2490e-02, PNorm = 80.2209, GNorm = 0.1879, lr_0 = 8.4730e-04
Validation prc-auc = 0.358743
Epoch 105
Validation prc-auc = 0.341746
Epoch 106
Validation prc-auc = 0.391720
Epoch 107
Validation prc-auc = 0.398226
Epoch 108
Validation prc-auc = 0.410638
Epoch 109
Loss = 2.8986e-02, PNorm = 80.3913, GNorm = 1.2203, lr_0 = 8.4006e-04
Validation prc-auc = 0.402769
Epoch 110
Validation prc-auc = 0.401912
Epoch 111
Validation prc-auc = 0.384496
Epoch 112
Validation prc-auc = 0.324223
Epoch 113
Validation prc-auc = 0.266073
Epoch 114
Loss = 4.3950e-02, PNorm = 80.5770, GNorm = 1.8303, lr_0 = 8.3288e-04
Validation prc-auc = 0.272293
Epoch 115
Validation prc-auc = 0.314358
Epoch 116
Validation prc-auc = 0.336217
Epoch 117
Validation prc-auc = 0.367743
Epoch 118
Validation prc-auc = 0.276127
Epoch 119
Loss = 6.7384e-02, PNorm = 80.7313, GNorm = 0.9053, lr_0 = 8.2576e-04
Validation prc-auc = 0.298288
Epoch 120
Validation prc-auc = 0.288197
Epoch 121
Validation prc-auc = 0.349306
Epoch 122
Validation prc-auc = 0.357192
Epoch 123
Validation prc-auc = 0.358690
Epoch 124
Loss = 1.1766e-02, PNorm = 80.8813, GNorm = 0.0560, lr_0 = 8.1870e-04
Validation prc-auc = 0.394839
Epoch 125
Validation prc-auc = 0.436858
Epoch 126
Validation prc-auc = 0.443577
Epoch 127
Validation prc-auc = 0.418187
Epoch 128
Validation prc-auc = 0.419499
Epoch 129
Loss = 3.7211e-02, PNorm = 81.0222, GNorm = 0.0407, lr_0 = 8.1170e-04
Validation prc-auc = 0.369083
Epoch 130
Validation prc-auc = 0.365978
Epoch 131
Validation prc-auc = 0.403342
Epoch 132
Validation prc-auc = 0.416175
Epoch 133
Validation prc-auc = 0.414016
Epoch 134
Loss = 4.7387e-03, PNorm = 81.1213, GNorm = 0.2367, lr_0 = 8.0476e-04
Validation prc-auc = 0.415286
Epoch 135
Validation prc-auc = 0.363460
Epoch 136
Validation prc-auc = 0.409463
Epoch 137
Validation prc-auc = 0.398828
Epoch 138
Validation prc-auc = 0.393914
Epoch 139
Loss = 4.9417e-02, PNorm = 81.1948, GNorm = 0.5075, lr_0 = 7.9788e-04
Validation prc-auc = 0.388165
Epoch 140
Validation prc-auc = 0.379623
Epoch 141
Validation prc-auc = 0.401958
Epoch 142
Validation prc-auc = 0.380412
Epoch 143
Validation prc-auc = 0.376253
Epoch 144
Loss = 1.2254e-02, PNorm = 81.2602, GNorm = 0.0683, lr_0 = 7.9106e-04
Validation prc-auc = 0.375378
Epoch 145
Validation prc-auc = 0.374728
Epoch 146
Validation prc-auc = 0.286129
Epoch 147
Validation prc-auc = 0.298123
Epoch 148
Validation prc-auc = 0.286206
Epoch 149
Loss = 2.5378e-02, PNorm = 81.3127, GNorm = 2.5105, lr_0 = 7.8430e-04
Validation prc-auc = 0.311682
Epoch 150
Validation prc-auc = 0.360135
Epoch 151
Validation prc-auc = 0.356730
Epoch 152
Validation prc-auc = 0.340007
Epoch 153
Validation prc-auc = 0.275722
Epoch 154
Loss = 8.4544e-03, PNorm = 81.3969, GNorm = 0.0161, lr_0 = 7.7759e-04
Validation prc-auc = 0.375749
Epoch 155
Validation prc-auc = 0.410793
Epoch 156
Validation prc-auc = 0.369771
Epoch 157
Validation prc-auc = 0.356985
Epoch 158
Validation prc-auc = 0.336192
Epoch 159
Loss = 1.1165e-02, PNorm = 81.4882, GNorm = 0.5315, lr_0 = 7.7095e-04
Validation prc-auc = 0.338946
Epoch 160
Validation prc-auc = 0.350993
Epoch 161
Validation prc-auc = 0.300525
Epoch 162
Validation prc-auc = 0.270749
Epoch 163
Validation prc-auc = 0.312258
Epoch 164
Loss = 5.9456e-03, PNorm = 81.5859, GNorm = 0.0129, lr_0 = 7.6436e-04
Validation prc-auc = 0.320492
Epoch 165
Validation prc-auc = 0.321344
Epoch 166
Validation prc-auc = 0.328386
Epoch 167
Validation prc-auc = 0.329401
Epoch 168
Validation prc-auc = 0.325832
Epoch 169
Loss = 2.1951e-03, PNorm = 81.6559, GNorm = 0.0113, lr_0 = 7.5782e-04
Validation prc-auc = 0.326606
Epoch 170
Validation prc-auc = 0.326797
Epoch 171
Validation prc-auc = 0.326281
Epoch 172
Validation prc-auc = 0.319153
Epoch 173
Validation prc-auc = 0.322456
Epoch 174
Loss = 5.3779e-03, PNorm = 81.7006, GNorm = 0.4221, lr_0 = 7.5134e-04
Validation prc-auc = 0.296463
Epoch 175
Validation prc-auc = 0.272161
Epoch 176
Validation prc-auc = 0.256447
Epoch 177
Validation prc-auc = 0.250435
Epoch 178
Validation prc-auc = 0.257389
Epoch 179
Loss = 4.3249e-04, PNorm = 81.7456, GNorm = 0.0075, lr_0 = 7.4492e-04
Validation prc-auc = 0.264249
Epoch 180
Validation prc-auc = 0.259030
Epoch 181
Validation prc-auc = 0.334898
Epoch 182
Validation prc-auc = 0.303396
Epoch 183
Validation prc-auc = 0.307452
Epoch 184
Loss = 1.0711e-03, PNorm = 81.7788, GNorm = 0.0377, lr_0 = 7.3855e-04
Validation prc-auc = 0.355746
Epoch 185
Validation prc-auc = 0.357442
Epoch 186
Validation prc-auc = 0.351068
Epoch 187
Validation prc-auc = 0.363704
Epoch 188
Validation prc-auc = 0.365918
Epoch 189
Loss = 4.7593e-04, PNorm = 81.8055, GNorm = 0.0058, lr_0 = 7.3224e-04
Validation prc-auc = 0.368128
Epoch 190
Validation prc-auc = 0.372648
Epoch 191
Validation prc-auc = 0.378676
Epoch 192
Validation prc-auc = 0.378536
Epoch 193
Validation prc-auc = 0.353411
Epoch 194
Loss = 4.8212e-04, PNorm = 81.8204, GNorm = 0.0274, lr_0 = 7.2598e-04
Validation prc-auc = 0.351201
Epoch 195
Validation prc-auc = 0.405471
Epoch 196
Validation prc-auc = 0.404930
Epoch 197
Validation prc-auc = 0.426143
Epoch 198
Validation prc-auc = 0.455540
Epoch 199
Loss = 2.1182e-04, PNorm = 81.8434, GNorm = 0.0039, lr_0 = 7.1977e-04
Validation prc-auc = 0.451847
Epoch 200
Validation prc-auc = 0.447199
Epoch 201
Validation prc-auc = 0.446418
Epoch 202
Validation prc-auc = 0.450161
Epoch 203
Validation prc-auc = 0.445396
Epoch 204
Loss = 2.3589e-04, PNorm = 81.8564, GNorm = 0.0415, lr_0 = 7.1362e-04
Validation prc-auc = 0.445396
Epoch 205
Validation prc-auc = 0.441638
Epoch 206
Validation prc-auc = 0.446334
Epoch 207
Validation prc-auc = 0.446634
Epoch 208
Validation prc-auc = 0.446867
Epoch 209
Loss = 1.0086e-04, PNorm = 81.8646, GNorm = 0.0028, lr_0 = 7.0752e-04
Validation prc-auc = 0.447011
Epoch 210
Validation prc-auc = 0.447245
Epoch 211
Validation prc-auc = 0.453989
Epoch 212
Validation prc-auc = 0.451139
Epoch 213
Validation prc-auc = 0.451413
Epoch 214
Loss = 3.3500e-04, PNorm = 81.8741, GNorm = 0.0151, lr_0 = 7.0147e-04
Validation prc-auc = 0.436660
Epoch 215
Validation prc-auc = 0.412075
Epoch 216
Validation prc-auc = 0.382194
Epoch 217
Validation prc-auc = 0.380549
Epoch 218
Validation prc-auc = 0.380452
Epoch 219
Loss = 2.4036e-04, PNorm = 81.8861, GNorm = 0.0092, lr_0 = 6.9548e-04
Validation prc-auc = 0.408204
Epoch 220
Validation prc-auc = 0.408624
Epoch 221
Validation prc-auc = 0.428069
Epoch 222
Validation prc-auc = 0.428136
Epoch 223
Validation prc-auc = 0.428503
Epoch 224
Loss = 1.7543e-04, PNorm = 81.8970, GNorm = 0.0085, lr_0 = 6.8953e-04
Validation prc-auc = 0.422352
Epoch 225
Validation prc-auc = 0.422205
Epoch 226
Validation prc-auc = 0.422205
Epoch 227
Validation prc-auc = 0.422205
Epoch 228
Validation prc-auc = 0.422205
Epoch 229
Loss = 8.1667e-05, PNorm = 81.9039, GNorm = 0.0028, lr_0 = 6.8364e-04
Validation prc-auc = 0.422205
Epoch 230
Validation prc-auc = 0.422205
Epoch 231
Validation prc-auc = 0.422205
Epoch 232
Validation prc-auc = 0.422205
Epoch 233
Validation prc-auc = 0.422205
Epoch 234
Loss = 1.0105e-04, PNorm = 81.9095, GNorm = 0.0014, lr_0 = 6.7779e-04
Validation prc-auc = 0.422205
Epoch 235
Validation prc-auc = 0.422129
Epoch 236
Validation prc-auc = 0.422282
Epoch 237
Validation prc-auc = 0.422282
Epoch 238
Validation prc-auc = 0.422282
Epoch 239
Loss = 8.4581e-05, PNorm = 81.9147, GNorm = 0.0019, lr_0 = 6.7200e-04
Validation prc-auc = 0.422282
Epoch 240
Validation prc-auc = 0.422282
Epoch 241
Validation prc-auc = 0.437282
Epoch 242
Validation prc-auc = 0.437282
Epoch 243
Validation prc-auc = 0.437282
Epoch 244
Loss = 1.8970e-04, PNorm = 81.9188, GNorm = 0.0022, lr_0 = 6.6625e-04
Validation prc-auc = 0.437282
Epoch 245
Validation prc-auc = 0.437282
Epoch 246
Validation prc-auc = 0.437192
Epoch 247
Validation prc-auc = 0.437192
Epoch 248
Validation prc-auc = 0.437192
Epoch 249
Loss = 1.2044e-04, PNorm = 81.9225, GNorm = 0.0013, lr_0 = 6.6056e-04
Validation prc-auc = 0.437192
Epoch 250
Validation prc-auc = 0.437192
Epoch 251
Validation prc-auc = 0.437121
Epoch 252
Validation prc-auc = 0.437121
Epoch 253
Validation prc-auc = 0.437121
Epoch 254
Loss = 1.2831e-04, PNorm = 81.9256, GNorm = 0.0058, lr_0 = 6.5491e-04
Validation prc-auc = 0.437121
Epoch 255
Validation prc-auc = 0.437121
Epoch 256
Validation prc-auc = 0.437121
Epoch 257
Validation prc-auc = 0.437034
Epoch 258
Validation prc-auc = 0.437034
Epoch 259
Loss = 5.9861e-05, PNorm = 81.9283, GNorm = 0.0014, lr_0 = 6.4931e-04
Validation prc-auc = 0.430293
Epoch 260
Validation prc-auc = 0.421959
Epoch 261
Validation prc-auc = 0.421959
Epoch 262
Validation prc-auc = 0.422034
Epoch 263
Validation prc-auc = 0.402589
Epoch 264
Loss = 5.3128e-05, PNorm = 81.9310, GNorm = 0.0010, lr_0 = 6.4376e-04
Validation prc-auc = 0.402589
Epoch 265
Validation prc-auc = 0.402589
Epoch 266
Validation prc-auc = 0.402589
Epoch 267
Validation prc-auc = 0.402677
Epoch 268
Validation prc-auc = 0.402677
Epoch 269
Loss = 1.1197e-04, PNorm = 81.9335, GNorm = 0.0096, lr_0 = 6.3826e-04
Validation prc-auc = 0.402677
Epoch 270
Validation prc-auc = 0.402748
Epoch 271
Validation prc-auc = 0.408988
Epoch 272
Validation prc-auc = 0.408988
Epoch 273
Validation prc-auc = 0.408988
Epoch 274
Loss = 5.1534e-05, PNorm = 81.9368, GNorm = 0.0026, lr_0 = 6.3280e-04
Validation prc-auc = 0.381210
Epoch 275
Validation prc-auc = 0.381210
Epoch 276
Validation prc-auc = 0.381136
Epoch 277
Validation prc-auc = 0.381136
Epoch 278
Validation prc-auc = 0.381136
Epoch 279
Loss = 5.1270e-05, PNorm = 81.9397, GNorm = 0.0014, lr_0 = 6.2739e-04
Validation prc-auc = 0.408843
Epoch 280
Validation prc-auc = 0.402692
Epoch 281
Validation prc-auc = 0.402614
Epoch 282
Validation prc-auc = 0.402447
Epoch 283
Validation prc-auc = 0.402447
Epoch 284
Loss = 9.2671e-05, PNorm = 81.9424, GNorm = 0.0008, lr_0 = 6.2203e-04
Validation prc-auc = 0.402447
Epoch 285
Validation prc-auc = 0.402537
Epoch 286
Validation prc-auc = 0.402537
Epoch 287
Validation prc-auc = 0.402614
Epoch 288
Validation prc-auc = 0.402249
Epoch 289
Loss = 5.1541e-05, PNorm = 81.9461, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.408310
Epoch 290
Validation prc-auc = 0.408381
Epoch 291
Validation prc-auc = 0.408538
Epoch 292
Validation prc-auc = 0.402314
Epoch 293
Validation prc-auc = 0.402314
Epoch 294
Loss = 8.5516e-05, PNorm = 81.9500, GNorm = 0.0018, lr_0 = 6.1144e-04
Validation prc-auc = 0.402387
Epoch 295
Validation prc-auc = 0.402041
Epoch 296
Validation prc-auc = 0.401970
Epoch 297
Validation prc-auc = 0.401970
Epoch 298
Validation prc-auc = 0.401970
Epoch 299
Loss = 4.5730e-05, PNorm = 81.9532, GNorm = 0.0020, lr_0 = 6.0621e-04
Validation prc-auc = 0.401970
Model 0 best validation prc-auc = 0.540650 on epoch 32
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.533971
Ensemble test prc-auc = 0.533971
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.094788
Epoch 1
Validation prc-auc = 0.107387
Epoch 2
Validation prc-auc = 0.179816
Epoch 3
Validation prc-auc = 0.258434
Epoch 4
Loss = 6.7756e-01, PNorm = 73.7861, GNorm = 0.4140, lr_0 = 6.5000e-04
Validation prc-auc = 0.173293
Epoch 5
Validation prc-auc = 0.194121
Epoch 6
Validation prc-auc = 0.398057
Epoch 7
Validation prc-auc = 0.220574
Epoch 8
Validation prc-auc = 0.407957
Epoch 9
Loss = 5.8986e-01, PNorm = 74.0744, GNorm = 0.4275, lr_0 = 9.9743e-04
Validation prc-auc = 0.444394
Epoch 10
Validation prc-auc = 0.483237
Epoch 11
Validation prc-auc = 0.457036
Epoch 12
Validation prc-auc = 0.424734
Epoch 13
Validation prc-auc = 0.461808
Epoch 14
Loss = 4.8584e-01, PNorm = 74.5035, GNorm = 0.5876, lr_0 = 9.8890e-04
Validation prc-auc = 0.457949
Epoch 15
Validation prc-auc = 0.511687
Epoch 16
Validation prc-auc = 0.500057
Epoch 17
Validation prc-auc = 0.506329
Epoch 18
Validation prc-auc = 0.548586
Epoch 19
Loss = 3.8391e-01, PNorm = 74.9418, GNorm = 1.0973, lr_0 = 9.8045e-04
Validation prc-auc = 0.555871
Epoch 20
Validation prc-auc = 0.487214
Epoch 21
Validation prc-auc = 0.494194
Epoch 22
Validation prc-auc = 0.506041
Epoch 23
Validation prc-auc = 0.523993
Epoch 24
Loss = 3.7488e-01, PNorm = 75.3588, GNorm = 0.9342, lr_0 = 9.7207e-04
Validation prc-auc = 0.544281
Epoch 25
Validation prc-auc = 0.518120
Epoch 26
Validation prc-auc = 0.519914
Epoch 27
Validation prc-auc = 0.496691
Epoch 28
Validation prc-auc = 0.491922
Epoch 29
Loss = 3.8905e-01, PNorm = 75.7987, GNorm = 0.4398, lr_0 = 9.6376e-04
Validation prc-auc = 0.486001
Epoch 30
Validation prc-auc = 0.482516
Epoch 31
Validation prc-auc = 0.464617
Epoch 32
Validation prc-auc = 0.470467
Epoch 33
Validation prc-auc = 0.447377
Epoch 34
Loss = 2.7142e-01, PNorm = 76.2483, GNorm = 1.8286, lr_0 = 9.5552e-04
Validation prc-auc = 0.482150
Epoch 35
Validation prc-auc = 0.448315
Epoch 36
Validation prc-auc = 0.507474
Epoch 37
Validation prc-auc = 0.518113
Epoch 38
Validation prc-auc = 0.515836
Epoch 39
Loss = 1.7602e-01, PNorm = 76.7402, GNorm = 1.7973, lr_0 = 9.4735e-04
Validation prc-auc = 0.494134
Epoch 40
Validation prc-auc = 0.450502
Epoch 41
Validation prc-auc = 0.453009
Epoch 42
Validation prc-auc = 0.453467
Epoch 43
Validation prc-auc = 0.451040
Epoch 44
Loss = 1.4803e-01, PNorm = 77.2088, GNorm = 0.5117, lr_0 = 9.3925e-04
Validation prc-auc = 0.401361
Epoch 45
Validation prc-auc = 0.398046
Epoch 46
Validation prc-auc = 0.449786
Epoch 47
Validation prc-auc = 0.432148
Epoch 48
Validation prc-auc = 0.385611
Epoch 49
Loss = 1.0560e-01, PNorm = 77.6721, GNorm = 0.5879, lr_0 = 9.3122e-04
Validation prc-auc = 0.372668
Epoch 50
Validation prc-auc = 0.372067
Epoch 51
Validation prc-auc = 0.389840
Epoch 52
Validation prc-auc = 0.395752
Epoch 53
Validation prc-auc = 0.394979
Epoch 54
Loss = 6.1508e-02, PNorm = 78.0285, GNorm = 0.8360, lr_0 = 9.2326e-04
Validation prc-auc = 0.384980
Epoch 55
Validation prc-auc = 0.439514
Epoch 56
Validation prc-auc = 0.385919
Epoch 57
Validation prc-auc = 0.384293
Epoch 58
Validation prc-auc = 0.376490
Epoch 59
Loss = 1.1774e-01, PNorm = 78.3742, GNorm = 0.5979, lr_0 = 9.1537e-04
Validation prc-auc = 0.388989
Epoch 60
Validation prc-auc = 0.384914
Epoch 61
Validation prc-auc = 0.387752
Epoch 62
Validation prc-auc = 0.400122
Epoch 63
Validation prc-auc = 0.404534
Epoch 64
Loss = 7.3632e-02, PNorm = 78.7179, GNorm = 1.1168, lr_0 = 9.0754e-04
Validation prc-auc = 0.399573
Epoch 65
Validation prc-auc = 0.401869
Epoch 66
Validation prc-auc = 0.439006
Epoch 67
Validation prc-auc = 0.390481
Epoch 68
Validation prc-auc = 0.359215
Epoch 69
Loss = 1.4216e-01, PNorm = 79.0352, GNorm = 0.3050, lr_0 = 8.9978e-04
Validation prc-auc = 0.386858
Epoch 70
Validation prc-auc = 0.356410
Epoch 71
Validation prc-auc = 0.356234
Epoch 72
Validation prc-auc = 0.380984
Epoch 73
Validation prc-auc = 0.358081
Epoch 74
Loss = 4.4306e-02, PNorm = 79.3030, GNorm = 1.4884, lr_0 = 8.9209e-04
Validation prc-auc = 0.353567
Epoch 75
Validation prc-auc = 0.397614
Epoch 76
Validation prc-auc = 0.365340
Epoch 77
Validation prc-auc = 0.284857
Epoch 78
Validation prc-auc = 0.392923
Epoch 79
Loss = 1.0920e-01, PNorm = 79.6332, GNorm = 0.9129, lr_0 = 8.8447e-04
Validation prc-auc = 0.405872
Epoch 80
Validation prc-auc = 0.403650
Epoch 81
Validation prc-auc = 0.402467
Epoch 82
Validation prc-auc = 0.400287
Epoch 83
Validation prc-auc = 0.384999
Epoch 84
Loss = 7.7252e-02, PNorm = 80.0000, GNorm = 1.4777, lr_0 = 8.7691e-04
Validation prc-auc = 0.357567
Epoch 85
Validation prc-auc = 0.376871
Epoch 86
Validation prc-auc = 0.364154
Epoch 87
Validation prc-auc = 0.334998
Epoch 88
Validation prc-auc = 0.332595
Epoch 89
Loss = 1.2499e-01, PNorm = 80.3202, GNorm = 1.1151, lr_0 = 8.6941e-04
Validation prc-auc = 0.334321
Epoch 90
Validation prc-auc = 0.303358
Epoch 91
Validation prc-auc = 0.238661
Epoch 92
Validation prc-auc = 0.334377
Epoch 93
Validation prc-auc = 0.409113
Epoch 94
Loss = 5.0887e-02, PNorm = 80.5701, GNorm = 0.3144, lr_0 = 8.6198e-04
Validation prc-auc = 0.395376
Epoch 95
Validation prc-auc = 0.394081
Epoch 96
Validation prc-auc = 0.431061
Epoch 97
Validation prc-auc = 0.440802
Epoch 98
Validation prc-auc = 0.399952
Epoch 99
Loss = 6.9541e-03, PNorm = 80.8391, GNorm = 0.0527, lr_0 = 8.5461e-04
Validation prc-auc = 0.353217
Epoch 100
Validation prc-auc = 0.365869
Epoch 101
Validation prc-auc = 0.414498
Epoch 102
Validation prc-auc = 0.297032
Epoch 103
Validation prc-auc = 0.353834
Epoch 104
Loss = 1.0297e-01, PNorm = 81.1150, GNorm = 0.7676, lr_0 = 8.4730e-04
Validation prc-auc = 0.407735
Epoch 105
Validation prc-auc = 0.443703
Epoch 106
Validation prc-auc = 0.397582
Epoch 107
Validation prc-auc = 0.403729
Epoch 108
Validation prc-auc = 0.455315
Epoch 109
Loss = 8.4131e-03, PNorm = 81.3371, GNorm = 0.1758, lr_0 = 8.4006e-04
Validation prc-auc = 0.452657
Epoch 110
Validation prc-auc = 0.479678
Epoch 111
Validation prc-auc = 0.448395
Epoch 112
Validation prc-auc = 0.456966
Epoch 113
Validation prc-auc = 0.453840
Epoch 114
Loss = 9.2307e-03, PNorm = 81.5047, GNorm = 0.0386, lr_0 = 8.3288e-04
Validation prc-auc = 0.448302
Epoch 115
Validation prc-auc = 0.445971
Epoch 116
Validation prc-auc = 0.444017
Epoch 117
Validation prc-auc = 0.443793
Epoch 118
Validation prc-auc = 0.431126
Epoch 119
Loss = 5.7801e-03, PNorm = 81.6396, GNorm = 0.0849, lr_0 = 8.2576e-04
Validation prc-auc = 0.430433
Epoch 120
Validation prc-auc = 0.442448
Epoch 121
Validation prc-auc = 0.442376
Epoch 122
Validation prc-auc = 0.442272
Epoch 123
Validation prc-auc = 0.429349
Epoch 124
Loss = 1.7139e-02, PNorm = 81.7527, GNorm = 0.2289, lr_0 = 8.1870e-04
Validation prc-auc = 0.424325
Epoch 125
Validation prc-auc = 0.423894
Epoch 126
Validation prc-auc = 0.426298
Epoch 127
Validation prc-auc = 0.376443
Epoch 128
Validation prc-auc = 0.377087
Epoch 129
Loss = 1.1969e-02, PNorm = 81.8429, GNorm = 0.0915, lr_0 = 8.1170e-04
Validation prc-auc = 0.366199
Epoch 130
Validation prc-auc = 0.360646
Epoch 131
Validation prc-auc = 0.325544
Epoch 132
Validation prc-auc = 0.435225
Epoch 133
Validation prc-auc = 0.445312
Epoch 134
Loss = 3.0710e-02, PNorm = 81.9726, GNorm = 1.2985, lr_0 = 8.0476e-04
Validation prc-auc = 0.393607
Epoch 135
Validation prc-auc = 0.400328
Epoch 136
Validation prc-auc = 0.365722
Epoch 137
Validation prc-auc = 0.375207
Epoch 138
Validation prc-auc = 0.432007
Epoch 139
Loss = 1.3926e-02, PNorm = 82.1519, GNorm = 0.1901, lr_0 = 7.9788e-04
Validation prc-auc = 0.459411
Epoch 140
Validation prc-auc = 0.470095
Epoch 141
Validation prc-auc = 0.469853
Epoch 142
Validation prc-auc = 0.469239
Epoch 143
Validation prc-auc = 0.439189
Epoch 144
Loss = 1.8510e-02, PNorm = 82.2988, GNorm = 0.3238, lr_0 = 7.9106e-04
Validation prc-auc = 0.383324
Epoch 145
Validation prc-auc = 0.379013
Epoch 146
Validation prc-auc = 0.350593
Epoch 147
Validation prc-auc = 0.325442
Epoch 148
Validation prc-auc = 0.313913
Epoch 149
Loss = 3.4927e-02, PNorm = 82.4201, GNorm = 0.0349, lr_0 = 7.8430e-04
Validation prc-auc = 0.384400
Epoch 150
Validation prc-auc = 0.385388
Epoch 151
Validation prc-auc = 0.392818
Epoch 152
Validation prc-auc = 0.391699
Epoch 153
Validation prc-auc = 0.400129
Epoch 154
Loss = 2.4262e-03, PNorm = 82.5698, GNorm = 0.0670, lr_0 = 7.7759e-04
Validation prc-auc = 0.400763
Epoch 155
Validation prc-auc = 0.398033
Epoch 156
Validation prc-auc = 0.381738
Epoch 157
Validation prc-auc = 0.367867
Epoch 158
Validation prc-auc = 0.403697
Epoch 159
Loss = 1.5265e-02, PNorm = 82.7185, GNorm = 0.3371, lr_0 = 7.7095e-04
Validation prc-auc = 0.420813
Epoch 160
Validation prc-auc = 0.421065
Epoch 161
Validation prc-auc = 0.402766
Epoch 162
Validation prc-auc = 0.361004
Epoch 163
Validation prc-auc = 0.360297
Epoch 164
Loss = 3.7083e-03, PNorm = 82.8439, GNorm = 0.0098, lr_0 = 7.6436e-04
Validation prc-auc = 0.365241
Epoch 165
Validation prc-auc = 0.359787
Epoch 166
Validation prc-auc = 0.368511
Epoch 167
Validation prc-auc = 0.374373
Epoch 168
Validation prc-auc = 0.374017
Epoch 169
Loss = 1.4935e-03, PNorm = 82.9272, GNorm = 0.0428, lr_0 = 7.5782e-04
Validation prc-auc = 0.374029
Epoch 170
Validation prc-auc = 0.373906
Epoch 171
Validation prc-auc = 0.368307
Epoch 172
Validation prc-auc = 0.359908
Epoch 173
Validation prc-auc = 0.359833
Epoch 174
Loss = 9.8932e-04, PNorm = 82.9750, GNorm = 0.1255, lr_0 = 7.5134e-04
Validation prc-auc = 0.374279
Epoch 175
Validation prc-auc = 0.374739
Epoch 176
Validation prc-auc = 0.374964
Epoch 177
Validation prc-auc = 0.374982
Epoch 178
Validation prc-auc = 0.370710
Epoch 179
Loss = 4.4592e-04, PNorm = 83.0050, GNorm = 0.0109, lr_0 = 7.4492e-04
Validation prc-auc = 0.370710
Epoch 180
Validation prc-auc = 0.370853
Epoch 181
Validation prc-auc = 0.370549
Epoch 182
Validation prc-auc = 0.370637
Epoch 183
Validation prc-auc = 0.374982
Epoch 184
Loss = 2.5559e-04, PNorm = 83.0223, GNorm = 0.0149, lr_0 = 7.3855e-04
Validation prc-auc = 0.374843
Epoch 185
Validation prc-auc = 0.374934
Epoch 186
Validation prc-auc = 0.370510
Epoch 187
Validation prc-auc = 0.370718
Epoch 188
Validation prc-auc = 0.370714
Epoch 189
Loss = 1.9279e-04, PNorm = 83.0366, GNorm = 0.0041, lr_0 = 7.3224e-04
Validation prc-auc = 0.370790
Epoch 190
Validation prc-auc = 0.370790
Epoch 191
Validation prc-auc = 0.370937
Epoch 192
Validation prc-auc = 0.370715
Epoch 193
Validation prc-auc = 0.370555
Epoch 194
Loss = 1.6523e-04, PNorm = 83.0474, GNorm = 0.0040, lr_0 = 7.2598e-04
Validation prc-auc = 0.370490
Epoch 195
Validation prc-auc = 0.370339
Epoch 196
Validation prc-auc = 0.370192
Epoch 197
Validation prc-auc = 0.370192
Epoch 198
Validation prc-auc = 0.370119
Epoch 199
Loss = 1.3939e-04, PNorm = 83.0565, GNorm = 0.0044, lr_0 = 7.1977e-04
Validation prc-auc = 0.370199
Epoch 200
Validation prc-auc = 0.370199
Epoch 201
Validation prc-auc = 0.370199
Epoch 202
Validation prc-auc = 0.370346
Epoch 203
Validation prc-auc = 0.370346
Epoch 204
Loss = 1.0273e-04, PNorm = 83.0636, GNorm = 0.0019, lr_0 = 7.1362e-04
Validation prc-auc = 0.370103
Epoch 205
Validation prc-auc = 0.370251
Epoch 206
Validation prc-auc = 0.370398
Epoch 207
Validation prc-auc = 0.370251
Epoch 208
Validation prc-auc = 0.370166
Epoch 209
Loss = 4.0726e-04, PNorm = 83.0707, GNorm = 0.0027, lr_0 = 7.0752e-04
Validation prc-auc = 0.370239
Epoch 210
Validation prc-auc = 0.370239
Epoch 211
Validation prc-auc = 0.370239
Epoch 212
Validation prc-auc = 0.370239
Epoch 213
Validation prc-auc = 0.370079
Epoch 214
Loss = 2.0978e-04, PNorm = 83.0788, GNorm = 0.0027, lr_0 = 7.0147e-04
Validation prc-auc = 0.370164
Epoch 215
Validation prc-auc = 0.370164
Epoch 216
Validation prc-auc = 0.370022
Epoch 217
Validation prc-auc = 0.370022
Epoch 218
Validation prc-auc = 0.370103
Epoch 219
Loss = 9.7985e-05, PNorm = 83.0858, GNorm = 0.0024, lr_0 = 6.9548e-04
Validation prc-auc = 0.370103
Epoch 220
Validation prc-auc = 0.370103
Epoch 221
Validation prc-auc = 0.369806
Epoch 222
Validation prc-auc = 0.369664
Epoch 223
Validation prc-auc = 0.369664
Epoch 224
Loss = 6.3118e-05, PNorm = 83.0921, GNorm = 0.0018, lr_0 = 6.8953e-04
Validation prc-auc = 0.369664
Epoch 225
Validation prc-auc = 0.369737
Epoch 226
Validation prc-auc = 0.369977
Epoch 227
Validation prc-auc = 0.370312
Epoch 228
Validation prc-auc = 0.370167
Epoch 229
Loss = 2.2701e-04, PNorm = 83.0989, GNorm = 0.0133, lr_0 = 6.8364e-04
Validation prc-auc = 0.370119
Epoch 230
Validation prc-auc = 0.370291
Epoch 231
Validation prc-auc = 0.370436
Epoch 232
Validation prc-auc = 0.370345
Epoch 233
Validation prc-auc = 0.369852
Epoch 234
Loss = 8.3606e-05, PNorm = 83.1055, GNorm = 0.0015, lr_0 = 6.7779e-04
Validation prc-auc = 0.370010
Epoch 235
Validation prc-auc = 0.370010
Epoch 236
Validation prc-auc = 0.370010
Epoch 237
Validation prc-auc = 0.370188
Epoch 238
Validation prc-auc = 0.370188
Epoch 239
Loss = 5.7847e-05, PNorm = 83.1120, GNorm = 0.0010, lr_0 = 6.7200e-04
Validation prc-auc = 0.370188
Epoch 240
Validation prc-auc = 0.370188
Epoch 241
Validation prc-auc = 0.370273
Epoch 242
Validation prc-auc = 0.370544
Epoch 243
Validation prc-auc = 0.370544
Epoch 244
Loss = 8.6675e-05, PNorm = 83.1189, GNorm = 0.0024, lr_0 = 6.6625e-04
Validation prc-auc = 0.370634
Epoch 245
Validation prc-auc = 0.370634
Epoch 246
Validation prc-auc = 0.370544
Epoch 247
Validation prc-auc = 0.370634
Epoch 248
Validation prc-auc = 0.370727
Epoch 249
Loss = 5.7651e-05, PNorm = 83.1266, GNorm = 0.0012, lr_0 = 6.6056e-04
Validation prc-auc = 0.371080
Epoch 250
Validation prc-auc = 0.371030
Epoch 251
Validation prc-auc = 0.371174
Epoch 252
Validation prc-auc = 0.371037
Epoch 253
Validation prc-auc = 0.370815
Epoch 254
Loss = 5.4538e-05, PNorm = 83.1349, GNorm = 0.0012, lr_0 = 6.5491e-04
Validation prc-auc = 0.370914
Epoch 255
Validation prc-auc = 0.370914
Epoch 256
Validation prc-auc = 0.370788
Epoch 257
Validation prc-auc = 0.370983
Epoch 258
Validation prc-auc = 0.370609
Epoch 259
Loss = 6.6096e-05, PNorm = 83.1429, GNorm = 0.0027, lr_0 = 6.4931e-04
Validation prc-auc = 0.370491
Epoch 260
Validation prc-auc = 0.370618
Epoch 261
Validation prc-auc = 0.370618
Epoch 262
Validation prc-auc = 0.370618
Epoch 263
Validation prc-auc = 0.370817
Epoch 264
Loss = 2.4038e-05, PNorm = 83.1497, GNorm = 0.0009, lr_0 = 6.4376e-04
Validation prc-auc = 0.370716
Epoch 265
Validation prc-auc = 0.370807
Epoch 266
Validation prc-auc = 0.370807
Epoch 267
Validation prc-auc = 0.370984
Epoch 268
Validation prc-auc = 0.371103
Epoch 269
Loss = 2.6604e-05, PNorm = 83.1559, GNorm = 0.0009, lr_0 = 6.3826e-04
Validation prc-auc = 0.371184
Epoch 270
Validation prc-auc = 0.371393
Epoch 271
Validation prc-auc = 0.371393
Epoch 272
Validation prc-auc = 0.371185
Epoch 273
Validation prc-auc = 0.370988
Epoch 274
Loss = 1.9889e-05, PNorm = 83.1628, GNorm = 0.0010, lr_0 = 6.3280e-04
Validation prc-auc = 0.370786
Epoch 275
Validation prc-auc = 0.370595
Epoch 276
Validation prc-auc = 0.370417
Epoch 277
Validation prc-auc = 0.370387
Epoch 278
Validation prc-auc = 0.370481
Epoch 279
Loss = 2.2575e-05, PNorm = 83.1692, GNorm = 0.0010, lr_0 = 6.2739e-04
Validation prc-auc = 0.370582
Epoch 280
Validation prc-auc = 0.370481
Epoch 281
Validation prc-auc = 0.370143
Epoch 282
Validation prc-auc = 0.370619
Epoch 283
Validation prc-auc = 0.370715
Epoch 284
Loss = 3.3003e-05, PNorm = 83.1732, GNorm = 0.0007, lr_0 = 6.2203e-04
Validation prc-auc = 0.370814
Epoch 285
Validation prc-auc = 0.370808
Epoch 286
Validation prc-auc = 0.371004
Epoch 287
Validation prc-auc = 0.370802
Epoch 288
Validation prc-auc = 0.378243
Epoch 289
Loss = 1.9376e-05, PNorm = 83.1781, GNorm = 0.0007, lr_0 = 6.1671e-04
Validation prc-auc = 0.378454
Epoch 290
Validation prc-auc = 0.378373
Epoch 291
Validation prc-auc = 0.378373
Epoch 292
Validation prc-auc = 0.378575
Epoch 293
Validation prc-auc = 0.378676
Epoch 294
Loss = 1.5605e-05, PNorm = 83.1833, GNorm = 0.0007, lr_0 = 6.1144e-04
Validation prc-auc = 0.378882
Epoch 295
Validation prc-auc = 0.378382
Epoch 296
Validation prc-auc = 0.378388
Epoch 297
Validation prc-auc = 0.378352
Epoch 298
Validation prc-auc = 0.378263
Epoch 299
Loss = 1.0794e-05, PNorm = 83.1887, GNorm = 0.0004, lr_0 = 6.0621e-04
Validation prc-auc = 0.378198
Model 0 best validation prc-auc = 0.555871 on epoch 19
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.524572
Ensemble test prc-auc = 0.524572
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.085601
Epoch 1
Validation prc-auc = 0.093835
Epoch 2
Validation prc-auc = 0.177745
Epoch 3
Validation prc-auc = 0.276865
Epoch 4
Loss = 6.5966e-01, PNorm = 73.7894, GNorm = 0.3160, lr_0 = 6.5000e-04
Validation prc-auc = 0.382813
Epoch 5
Validation prc-auc = 0.275798
Epoch 6
Validation prc-auc = 0.410922
Epoch 7
Validation prc-auc = 0.425544
Epoch 8
Validation prc-auc = 0.231979
Epoch 9
Loss = 5.1281e-01, PNorm = 74.0920, GNorm = 0.4651, lr_0 = 9.9743e-04
Validation prc-auc = 0.441224
Epoch 10
Validation prc-auc = 0.455420
Epoch 11
Validation prc-auc = 0.511488
Epoch 12
Validation prc-auc = 0.442009
Epoch 13
Validation prc-auc = 0.437349
Epoch 14
Loss = 4.9964e-01, PNorm = 74.5110, GNorm = 0.5597, lr_0 = 9.8890e-04
Validation prc-auc = 0.497582
Epoch 15
Validation prc-auc = 0.512286
Epoch 16
Validation prc-auc = 0.518286
Epoch 17
Validation prc-auc = 0.531393
Epoch 18
Validation prc-auc = 0.529731
Epoch 19
Loss = 3.9904e-01, PNorm = 74.9766, GNorm = 0.4384, lr_0 = 9.8045e-04
Validation prc-auc = 0.514849
Epoch 20
Validation prc-auc = 0.533909
Epoch 21
Validation prc-auc = 0.505984
Epoch 22
Validation prc-auc = 0.523831
Epoch 23
Validation prc-auc = 0.516421
Epoch 24
Loss = 2.9523e-01, PNorm = 75.4183, GNorm = 0.8190, lr_0 = 9.7207e-04
Validation prc-auc = 0.511869
Epoch 25
Validation prc-auc = 0.510002
Epoch 26
Validation prc-auc = 0.494470
Epoch 27
Validation prc-auc = 0.508705
Epoch 28
Validation prc-auc = 0.465986
Epoch 29
Loss = 3.6701e-01, PNorm = 75.9051, GNorm = 8.9986, lr_0 = 9.6376e-04
Validation prc-auc = 0.477923
Epoch 30
Validation prc-auc = 0.435842
Epoch 31
Validation prc-auc = 0.478086
Epoch 32
Validation prc-auc = 0.528570
Epoch 33
Validation prc-auc = 0.526661
Epoch 34
Loss = 3.2310e-01, PNorm = 76.3589, GNorm = 1.0227, lr_0 = 9.5552e-04
Validation prc-auc = 0.512560
Epoch 35
Validation prc-auc = 0.468235
Epoch 36
Validation prc-auc = 0.447555
Epoch 37
Validation prc-auc = 0.439539
Epoch 38
Validation prc-auc = 0.462609
Epoch 39
Loss = 2.3842e-01, PNorm = 76.8636, GNorm = 1.6938, lr_0 = 9.4735e-04
Validation prc-auc = 0.434989
Epoch 40
Validation prc-auc = 0.398908
Epoch 41
Validation prc-auc = 0.443040
Epoch 42
Validation prc-auc = 0.462472
Epoch 43
Validation prc-auc = 0.461926
Epoch 44
Loss = 9.6826e-02, PNorm = 77.3225, GNorm = 0.5855, lr_0 = 9.3925e-04
Validation prc-auc = 0.393251
Epoch 45
Validation prc-auc = 0.436626
Epoch 46
Validation prc-auc = 0.440829
Epoch 47
Validation prc-auc = 0.382631
Epoch 48
Validation prc-auc = 0.400083
Epoch 49
Loss = 1.9162e-01, PNorm = 77.6938, GNorm = 1.9453, lr_0 = 9.3122e-04
Validation prc-auc = 0.410215
Epoch 50
Validation prc-auc = 0.467383
Epoch 51
Validation prc-auc = 0.471624
Epoch 52
Validation prc-auc = 0.469457
Epoch 53
Validation prc-auc = 0.441979
Epoch 54
Loss = 9.0263e-02, PNorm = 78.0276, GNorm = 0.9809, lr_0 = 9.2326e-04
Validation prc-auc = 0.391282
Epoch 55
Validation prc-auc = 0.446776
Epoch 56
Validation prc-auc = 0.395025
Epoch 57
Validation prc-auc = 0.383808
Epoch 58
Validation prc-auc = 0.356605
Epoch 59
Loss = 1.6868e-01, PNorm = 78.3375, GNorm = 1.3271, lr_0 = 9.1537e-04
Validation prc-auc = 0.451179
Epoch 60
Validation prc-auc = 0.408169
Epoch 61
Validation prc-auc = 0.423897
Epoch 62
Validation prc-auc = 0.462432
Epoch 63
Validation prc-auc = 0.471704
Epoch 64
Loss = 7.8277e-02, PNorm = 78.5955, GNorm = 0.3471, lr_0 = 9.0754e-04
Validation prc-auc = 0.376618
Epoch 65
Validation prc-auc = 0.424759
Epoch 66
Validation prc-auc = 0.430735
Epoch 67
Validation prc-auc = 0.371362
Epoch 68
Validation prc-auc = 0.410561
Epoch 69
Loss = 3.1616e-02, PNorm = 78.8399, GNorm = 0.4895, lr_0 = 8.9978e-04
Validation prc-auc = 0.427044
Epoch 70
Validation prc-auc = 0.447076
Epoch 71
Validation prc-auc = 0.472168
Epoch 72
Validation prc-auc = 0.430562
Epoch 73
Validation prc-auc = 0.465650
Epoch 74
Loss = 1.2452e-01, PNorm = 79.1040, GNorm = 0.3072, lr_0 = 8.9209e-04
Validation prc-auc = 0.473467
Epoch 75
Validation prc-auc = 0.390190
Epoch 76
Validation prc-auc = 0.370291
Epoch 77
Validation prc-auc = 0.310518
Epoch 78
Validation prc-auc = 0.311935
Epoch 79
Loss = 7.2552e-02, PNorm = 79.3636, GNorm = 1.0864, lr_0 = 8.8447e-04
Validation prc-auc = 0.296286
Epoch 80
Validation prc-auc = 0.289056
Epoch 81
Validation prc-auc = 0.307765
Epoch 82
Validation prc-auc = 0.341705
Epoch 83
Validation prc-auc = 0.358604
Epoch 84
Loss = 4.2426e-02, PNorm = 79.5767, GNorm = 0.8494, lr_0 = 8.7691e-04
Validation prc-auc = 0.365188
Epoch 85
Validation prc-auc = 0.381761
Epoch 86
Validation prc-auc = 0.387776
Epoch 87
Validation prc-auc = 0.388874
Epoch 88
Validation prc-auc = 0.388502
Epoch 89
Loss = 1.0866e-02, PNorm = 79.7670, GNorm = 0.3965, lr_0 = 8.6941e-04
Validation prc-auc = 0.388206
Epoch 90
Validation prc-auc = 0.372741
Epoch 91
Validation prc-auc = 0.340448
Epoch 92
Validation prc-auc = 0.338856
Epoch 93
Validation prc-auc = 0.339261
Epoch 94
Loss = 2.0374e-02, PNorm = 79.9114, GNorm = 0.2739, lr_0 = 8.6198e-04
Validation prc-auc = 0.337249
Epoch 95
Validation prc-auc = 0.326231
Epoch 96
Validation prc-auc = 0.304952
Epoch 97
Validation prc-auc = 0.339226
Epoch 98
Validation prc-auc = 0.339013
Epoch 99
Loss = 3.0827e-02, PNorm = 80.0340, GNorm = 0.2100, lr_0 = 8.5461e-04
Validation prc-auc = 0.360829
Epoch 100
Validation prc-auc = 0.360172
Epoch 101
Validation prc-auc = 0.362378
Epoch 102
Validation prc-auc = 0.359254
Epoch 103
Validation prc-auc = 0.331972
Epoch 104
Loss = 9.3571e-03, PNorm = 80.1975, GNorm = 0.2071, lr_0 = 8.4730e-04
Validation prc-auc = 0.345258
Epoch 105
Validation prc-auc = 0.373355
Epoch 106
Validation prc-auc = 0.375777
Epoch 107
Validation prc-auc = 0.378309
Epoch 108
Validation prc-auc = 0.377434
Epoch 109
Loss = 1.3914e-02, PNorm = 80.3544, GNorm = 0.5483, lr_0 = 8.4006e-04
Validation prc-auc = 0.375389
Epoch 110
Validation prc-auc = 0.373776
Epoch 111
Validation prc-auc = 0.374546
Epoch 112
Validation prc-auc = 0.377162
Epoch 113
Validation prc-auc = 0.373327
Epoch 114
Loss = 3.7260e-02, PNorm = 80.5144, GNorm = 0.4139, lr_0 = 8.3288e-04
Validation prc-auc = 0.368294
Epoch 115
Validation prc-auc = 0.366453
Epoch 116
Validation prc-auc = 0.364347
Epoch 117
Validation prc-auc = 0.363887
Epoch 118
Validation prc-auc = 0.363720
Epoch 119
Loss = 2.4904e-02, PNorm = 80.6574, GNorm = 0.1717, lr_0 = 8.2576e-04
Validation prc-auc = 0.358540
Epoch 120
Validation prc-auc = 0.363082
Epoch 121
Validation prc-auc = 0.342225
Epoch 122
Validation prc-auc = 0.341880
Epoch 123
Validation prc-auc = 0.342099
Epoch 124
Loss = 3.2496e-03, PNorm = 80.7752, GNorm = 0.0495, lr_0 = 8.1870e-04
Validation prc-auc = 0.361925
Epoch 125
Validation prc-auc = 0.357003
Epoch 126
Validation prc-auc = 0.357375
Epoch 127
Validation prc-auc = 0.346031
Epoch 128
Validation prc-auc = 0.346543
Epoch 129
Loss = 1.7770e-03, PNorm = 80.8605, GNorm = 0.0501, lr_0 = 8.1170e-04
Validation prc-auc = 0.346649
Epoch 130
Validation prc-auc = 0.347109
Epoch 131
Validation prc-auc = 0.347801
Epoch 132
Validation prc-auc = 0.338654
Epoch 133
Validation prc-auc = 0.345581
Epoch 134
Loss = 1.0095e-03, PNorm = 80.9227, GNorm = 0.0312, lr_0 = 8.0476e-04
Validation prc-auc = 0.345619
Epoch 135
Validation prc-auc = 0.355642
Epoch 136
Validation prc-auc = 0.355984
Epoch 137
Validation prc-auc = 0.356551
Epoch 138
Validation prc-auc = 0.362434
Epoch 139
Loss = 2.9670e-04, PNorm = 80.9588, GNorm = 0.0085, lr_0 = 7.9788e-04
Validation prc-auc = 0.353188
Epoch 140
Validation prc-auc = 0.353229
Epoch 141
Validation prc-auc = 0.358752
Epoch 142
Validation prc-auc = 0.358472
Epoch 143
Validation prc-auc = 0.353358
Epoch 144
Loss = 2.6983e-04, PNorm = 80.9806, GNorm = 0.0051, lr_0 = 7.9106e-04
Validation prc-auc = 0.353330
Epoch 145
Validation prc-auc = 0.363343
Epoch 146
Validation prc-auc = 0.363890
Epoch 147
Validation prc-auc = 0.364224
Epoch 148
Validation prc-auc = 0.364051
Epoch 149
Loss = 4.2816e-04, PNorm = 80.9977, GNorm = 0.0062, lr_0 = 7.8430e-04
Validation prc-auc = 0.364218
Epoch 150
Validation prc-auc = 0.354292
Epoch 151
Validation prc-auc = 0.354251
Epoch 152
Validation prc-auc = 0.364042
Epoch 153
Validation prc-auc = 0.363884
Epoch 154
Loss = 3.1877e-04, PNorm = 81.0126, GNorm = 0.0115, lr_0 = 7.7759e-04
Validation prc-auc = 0.343721
Epoch 155
Validation prc-auc = 0.332707
Epoch 156
Validation prc-auc = 0.332707
Epoch 157
Validation prc-auc = 0.332447
Epoch 158
Validation prc-auc = 0.332373
Epoch 159
Loss = 1.2122e-04, PNorm = 81.0242, GNorm = 0.0057, lr_0 = 7.7095e-04
Validation prc-auc = 0.332536
Epoch 160
Validation prc-auc = 0.332144
Epoch 161
Validation prc-auc = 0.332009
Epoch 162
Validation prc-auc = 0.332009
Epoch 163
Validation prc-auc = 0.331943
Epoch 164
Loss = 2.0259e-04, PNorm = 81.0331, GNorm = 0.0032, lr_0 = 7.6436e-04
Validation prc-auc = 0.332011
Epoch 165
Validation prc-auc = 0.332080
Epoch 166
Validation prc-auc = 0.332329
Epoch 167
Validation prc-auc = 0.333162
Epoch 168
Validation prc-auc = 0.333343
Epoch 169
Loss = 2.1867e-04, PNorm = 81.0423, GNorm = 0.0069, lr_0 = 7.5782e-04
Validation prc-auc = 0.355006
Epoch 170
Validation prc-auc = 0.355020
Epoch 171
Validation prc-auc = 0.364310
Epoch 172
Validation prc-auc = 0.364310
Epoch 173
Validation prc-auc = 0.354935
Epoch 174
Loss = 1.2049e-04, PNorm = 81.0502, GNorm = 0.0038, lr_0 = 7.5134e-04
Validation prc-auc = 0.354935
Epoch 175
Validation prc-auc = 0.355019
Epoch 176
Validation prc-auc = 0.355019
Epoch 177
Validation prc-auc = 0.355019
Epoch 178
Validation prc-auc = 0.355019
Epoch 179
Loss = 1.5272e-04, PNorm = 81.0564, GNorm = 0.0103, lr_0 = 7.4492e-04
Validation prc-auc = 0.355280
Epoch 180
Validation prc-auc = 0.355211
Epoch 181
Validation prc-auc = 0.355124
Epoch 182
Validation prc-auc = 0.355193
Epoch 183
Validation prc-auc = 0.355193
Epoch 184
Loss = 1.1538e-04, PNorm = 81.0622, GNorm = 0.0032, lr_0 = 7.3855e-04
Validation prc-auc = 0.355193
Epoch 185
Validation prc-auc = 0.355280
Epoch 186
Validation prc-auc = 0.350936
Epoch 187
Validation prc-auc = 0.350936
Epoch 188
Validation prc-auc = 0.350936
Epoch 189
Loss = 1.0503e-04, PNorm = 81.0680, GNorm = 0.0031, lr_0 = 7.3224e-04
Validation prc-auc = 0.351006
Epoch 190
Validation prc-auc = 0.351006
Epoch 191
Validation prc-auc = 0.350919
Epoch 192
Validation prc-auc = 0.340403
Epoch 193
Validation prc-auc = 0.340403
Epoch 194
Loss = 1.1579e-04, PNorm = 81.0731, GNorm = 0.0024, lr_0 = 7.2598e-04
Validation prc-auc = 0.340219
Epoch 195
Validation prc-auc = 0.340219
Epoch 196
Validation prc-auc = 0.340219
Epoch 197
Validation prc-auc = 0.340219
Epoch 198
Validation prc-auc = 0.340219
Epoch 199
Loss = 6.0568e-05, PNorm = 81.0780, GNorm = 0.0015, lr_0 = 7.1977e-04
Validation prc-auc = 0.340150
Epoch 200
Validation prc-auc = 0.340082
Epoch 201
Validation prc-auc = 0.340157
Epoch 202
Validation prc-auc = 0.340157
Epoch 203
Validation prc-auc = 0.340157
Epoch 204
Loss = 5.4629e-05, PNorm = 81.0823, GNorm = 0.0019, lr_0 = 7.1362e-04
Validation prc-auc = 0.340089
Epoch 205
Validation prc-auc = 0.340175
Epoch 206
Validation prc-auc = 0.340175
Epoch 207
Validation prc-auc = 0.340175
Epoch 208
Validation prc-auc = 0.340175
Epoch 209
Loss = 1.0308e-04, PNorm = 81.0866, GNorm = 0.0025, lr_0 = 7.0752e-04
Validation prc-auc = 0.340176
Epoch 210
Validation prc-auc = 0.340171
Epoch 211
Validation prc-auc = 0.336774
Epoch 212
Validation prc-auc = 0.336841
Epoch 213
Validation prc-auc = 0.336841
Epoch 214
Loss = 1.2458e-04, PNorm = 81.0909, GNorm = 0.0062, lr_0 = 7.0147e-04
Validation prc-auc = 0.336767
Epoch 215
Validation prc-auc = 0.336697
Epoch 216
Validation prc-auc = 0.336629
Epoch 217
Validation prc-auc = 0.336562
Epoch 218
Validation prc-auc = 0.336562
Epoch 219
Loss = 9.1989e-05, PNorm = 81.0951, GNorm = 0.0069, lr_0 = 6.9548e-04
Validation prc-auc = 0.336711
Epoch 220
Validation prc-auc = 0.336849
Epoch 221
Validation prc-auc = 0.336849
Epoch 222
Validation prc-auc = 0.336925
Epoch 223
Validation prc-auc = 0.336925
Epoch 224
Loss = 5.9770e-05, PNorm = 81.0991, GNorm = 0.0035, lr_0 = 6.8953e-04
Validation prc-auc = 0.336737
Epoch 225
Validation prc-auc = 0.347376
Epoch 226
Validation prc-auc = 0.347576
Epoch 227
Validation prc-auc = 0.347698
Epoch 228
Validation prc-auc = 0.347698
Epoch 229
Loss = 4.7548e-05, PNorm = 81.1033, GNorm = 0.0017, lr_0 = 6.8364e-04
Validation prc-auc = 0.347442
Epoch 230
Validation prc-auc = 0.347442
Epoch 231
Validation prc-auc = 0.347442
Epoch 232
Validation prc-auc = 0.347442
Epoch 233
Validation prc-auc = 0.347442
Epoch 234
Loss = 5.6263e-05, PNorm = 81.1074, GNorm = 0.0034, lr_0 = 6.7779e-04
Validation prc-auc = 0.347442
Epoch 235
Validation prc-auc = 0.347838
Epoch 236
Validation prc-auc = 0.347838
Epoch 237
Validation prc-auc = 0.347838
Epoch 238
Validation prc-auc = 0.347838
Epoch 239
Loss = 4.2126e-05, PNorm = 81.1113, GNorm = 0.0015, lr_0 = 6.7200e-04
Validation prc-auc = 0.347838
Epoch 240
Validation prc-auc = 0.347838
Epoch 241
Validation prc-auc = 0.347838
Epoch 242
Validation prc-auc = 0.347740
Epoch 243
Validation prc-auc = 0.347740
Epoch 244
Loss = 5.4760e-05, PNorm = 81.1155, GNorm = 0.0015, lr_0 = 6.6625e-04
Validation prc-auc = 0.337184
Epoch 245
Validation prc-auc = 0.337184
Epoch 246
Validation prc-auc = 0.337184
Epoch 247
Validation prc-auc = 0.337184
Epoch 248
Validation prc-auc = 0.337184
Epoch 249
Loss = 8.0535e-05, PNorm = 81.1193, GNorm = 0.0012, lr_0 = 6.6056e-04
Validation prc-auc = 0.337184
Epoch 250
Validation prc-auc = 0.337184
Epoch 251
Validation prc-auc = 0.337184
Epoch 252
Validation prc-auc = 0.337184
Epoch 253
Validation prc-auc = 0.337184
Epoch 254
Loss = 3.9555e-05, PNorm = 81.1227, GNorm = 0.0011, lr_0 = 6.5491e-04
Validation prc-auc = 0.337401
Epoch 255
Validation prc-auc = 0.337401
Epoch 256
Validation prc-auc = 0.337401
Epoch 257
Validation prc-auc = 0.337401
Epoch 258
Validation prc-auc = 0.337401
Epoch 259
Loss = 3.5761e-05, PNorm = 81.1262, GNorm = 0.0011, lr_0 = 6.4931e-04
Validation prc-auc = 0.337494
Epoch 260
Validation prc-auc = 0.337494
Epoch 261
Validation prc-auc = 0.337494
Epoch 262
Validation prc-auc = 0.337494
Epoch 263
Validation prc-auc = 0.337255
Epoch 264
Loss = 4.9128e-05, PNorm = 81.1301, GNorm = 0.0011, lr_0 = 6.4376e-04
Validation prc-auc = 0.337255
Epoch 265
Validation prc-auc = 0.326051
Epoch 266
Validation prc-auc = 0.326051
Epoch 267
Validation prc-auc = 0.326080
Epoch 268
Validation prc-auc = 0.325898
Epoch 269
Loss = 2.4182e-05, PNorm = 81.1345, GNorm = 0.0007, lr_0 = 6.3826e-04
Validation prc-auc = 0.325831
Epoch 270
Validation prc-auc = 0.359164
Epoch 271
Validation prc-auc = 0.359231
Epoch 272
Validation prc-auc = 0.375898
Epoch 273
Validation prc-auc = 0.375898
Epoch 274
Loss = 2.2075e-05, PNorm = 81.1378, GNorm = 0.0010, lr_0 = 6.3280e-04
Validation prc-auc = 0.359231
Epoch 275
Validation prc-auc = 0.375898
Epoch 276
Validation prc-auc = 0.375898
Epoch 277
Validation prc-auc = 0.375898
Epoch 278
Validation prc-auc = 0.375898
Epoch 279
Loss = 3.4236e-05, PNorm = 81.1415, GNorm = 0.0013, lr_0 = 6.2739e-04
Validation prc-auc = 0.375898
Epoch 280
Validation prc-auc = 0.375898
Epoch 281
Validation prc-auc = 0.375898
Epoch 282
Validation prc-auc = 0.375898
Epoch 283
Validation prc-auc = 0.375729
Epoch 284
Loss = 4.5500e-05, PNorm = 81.1455, GNorm = 0.0019, lr_0 = 6.2203e-04
Validation prc-auc = 0.375898
Epoch 285
Validation prc-auc = 0.375898
Epoch 286
Validation prc-auc = 0.375898
Epoch 287
Validation prc-auc = 0.387365
Epoch 288
Validation prc-auc = 0.387553
Epoch 289
Loss = 3.4542e-05, PNorm = 81.1490, GNorm = 0.0016, lr_0 = 6.1671e-04
Validation prc-auc = 0.387553
Epoch 290
Validation prc-auc = 0.387553
Epoch 291
Validation prc-auc = 0.387553
Epoch 292
Validation prc-auc = 0.398109
Epoch 293
Validation prc-auc = 0.381439
Epoch 294
Loss = 2.0075e-05, PNorm = 81.1523, GNorm = 0.0006, lr_0 = 6.1144e-04
Validation prc-auc = 0.381439
Epoch 295
Validation prc-auc = 0.398106
Epoch 296
Validation prc-auc = 0.381439
Epoch 297
Validation prc-auc = 0.381504
Epoch 298
Validation prc-auc = 0.381504
Epoch 299
Loss = 4.2128e-05, PNorm = 81.1558, GNorm = 0.0025, lr_0 = 6.0621e-04
Validation prc-auc = 0.381504
Model 0 best validation prc-auc = 0.533909 on epoch 20
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.604060
Ensemble test prc-auc = 0.604060
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.102458
Epoch 1
Validation prc-auc = 0.104767
Epoch 2
Validation prc-auc = 0.177468
Epoch 3
Validation prc-auc = 0.280726
Epoch 4
Loss = 6.6493e-01, PNorm = 73.7896, GNorm = 0.4883, lr_0 = 6.5000e-04
Validation prc-auc = 0.363312
Epoch 5
Validation prc-auc = 0.396299
Epoch 6
Validation prc-auc = 0.312519
Epoch 7
Validation prc-auc = 0.189213
Epoch 8
Validation prc-auc = 0.470929
Epoch 9
Loss = 6.0577e-01, PNorm = 74.0763, GNorm = 0.4946, lr_0 = 9.9743e-04
Validation prc-auc = 0.428980
Epoch 10
Validation prc-auc = 0.253652
Epoch 11
Validation prc-auc = 0.226554
Epoch 12
Validation prc-auc = 0.445238
Epoch 13
Validation prc-auc = 0.448454
Epoch 14
Loss = 5.3884e-01, PNorm = 74.4759, GNorm = 0.4432, lr_0 = 9.8890e-04
Validation prc-auc = 0.489844
Epoch 15
Validation prc-auc = 0.492541
Epoch 16
Validation prc-auc = 0.489768
Epoch 17
Validation prc-auc = 0.484803
Epoch 18
Validation prc-auc = 0.520296
Epoch 19
Loss = 4.5349e-01, PNorm = 74.8768, GNorm = 0.5118, lr_0 = 9.8045e-04
Validation prc-auc = 0.484191
Epoch 20
Validation prc-auc = 0.454104
Epoch 21
Validation prc-auc = 0.438837
Epoch 22
Validation prc-auc = 0.497983
Epoch 23
Validation prc-auc = 0.494185
Epoch 24
Loss = 4.4399e-01, PNorm = 75.2538, GNorm = 0.7687, lr_0 = 9.7207e-04
Validation prc-auc = 0.562308
Epoch 25
Validation prc-auc = 0.487537
Epoch 26
Validation prc-auc = 0.436507
Epoch 27
Validation prc-auc = 0.445410
Epoch 28
Validation prc-auc = 0.498460
Epoch 29
Loss = 3.8506e-01, PNorm = 75.6162, GNorm = 1.1861, lr_0 = 9.6376e-04
Validation prc-auc = 0.533918
Epoch 30
Validation prc-auc = 0.548779
Epoch 31
Validation prc-auc = 0.539075
Epoch 32
Validation prc-auc = 0.481977
Epoch 33
Validation prc-auc = 0.485117
Epoch 34
Loss = 2.5768e-01, PNorm = 76.0383, GNorm = 0.7215, lr_0 = 9.5552e-04
Validation prc-auc = 0.522207
Epoch 35
Validation prc-auc = 0.525941
Epoch 36
Validation prc-auc = 0.503064
Epoch 37
Validation prc-auc = 0.482781
Epoch 38
Validation prc-auc = 0.506810
Epoch 39
Loss = 3.2053e-01, PNorm = 76.4773, GNorm = 1.8123, lr_0 = 9.4735e-04
Validation prc-auc = 0.502181
Epoch 40
Validation prc-auc = 0.453521
Epoch 41
Validation prc-auc = 0.453423
Epoch 42
Validation prc-auc = 0.455153
Epoch 43
Validation prc-auc = 0.439151
Epoch 44
Loss = 2.3850e-01, PNorm = 76.9830, GNorm = 0.7471, lr_0 = 9.3925e-04
Validation prc-auc = 0.446075
Epoch 45
Validation prc-auc = 0.436664
Epoch 46
Validation prc-auc = 0.442978
Epoch 47
Validation prc-auc = 0.445569
Epoch 48
Validation prc-auc = 0.447452
Epoch 49
Loss = 7.1271e-02, PNorm = 77.4595, GNorm = 0.5607, lr_0 = 9.3122e-04
Validation prc-auc = 0.454193
Epoch 50
Validation prc-auc = 0.447819
Epoch 51
Validation prc-auc = 0.396313
Epoch 52
Validation prc-auc = 0.395360
Epoch 53
Validation prc-auc = 0.392874
Epoch 54
Loss = 7.1572e-02, PNorm = 77.8942, GNorm = 0.5185, lr_0 = 9.2326e-04
Validation prc-auc = 0.387519
Epoch 55
Validation prc-auc = 0.435503
Epoch 56
Validation prc-auc = 0.451034
Epoch 57
Validation prc-auc = 0.426822
Epoch 58
Validation prc-auc = 0.420795
Epoch 59
Loss = 6.8821e-02, PNorm = 78.2754, GNorm = 0.5471, lr_0 = 9.1537e-04
Validation prc-auc = 0.428288
Epoch 60
Validation prc-auc = 0.430040
Epoch 61
Validation prc-auc = 0.430975
Epoch 62
Validation prc-auc = 0.394345
Epoch 63
Validation prc-auc = 0.395975
Epoch 64
Loss = 3.3029e-02, PNorm = 78.5842, GNorm = 0.7978, lr_0 = 9.0754e-04
Validation prc-auc = 0.398000
Epoch 65
Validation prc-auc = 0.476589
Epoch 66
Validation prc-auc = 0.476127
Epoch 67
Validation prc-auc = 0.444440
Epoch 68
Validation prc-auc = 0.387230
Epoch 69
Loss = 1.6039e-02, PNorm = 78.8741, GNorm = 0.1537, lr_0 = 8.9978e-04
Validation prc-auc = 0.388924
Epoch 70
Validation prc-auc = 0.381289
Epoch 71
Validation prc-auc = 0.397523
Epoch 72
Validation prc-auc = 0.445933
Epoch 73
Validation prc-auc = 0.428263
Epoch 74
Loss = 4.9295e-02, PNorm = 79.1314, GNorm = 1.1252, lr_0 = 8.9209e-04
Validation prc-auc = 0.406767
Epoch 75
Validation prc-auc = 0.415264
Epoch 76
Validation prc-auc = 0.448180
Epoch 77
Validation prc-auc = 0.421675
Epoch 78
Validation prc-auc = 0.405360
Epoch 79
Loss = 3.2880e-02, PNorm = 79.3453, GNorm = 0.3458, lr_0 = 8.8447e-04
Validation prc-auc = 0.399997
Epoch 80
Validation prc-auc = 0.382165
Epoch 81
Validation prc-auc = 0.427198
Epoch 82
Validation prc-auc = 0.395878
Epoch 83
Validation prc-auc = 0.372664
Epoch 84
Loss = 4.3324e-02, PNorm = 79.5817, GNorm = 0.6487, lr_0 = 8.7691e-04
Validation prc-auc = 0.350747
Epoch 85
Validation prc-auc = 0.345369
Epoch 86
Validation prc-auc = 0.373403
Epoch 87
Validation prc-auc = 0.427159
Epoch 88
Validation prc-auc = 0.448377
Epoch 89
Loss = 1.1608e-01, PNorm = 79.8420, GNorm = 1.5188, lr_0 = 8.6941e-04
Validation prc-auc = 0.458427
Epoch 90
Validation prc-auc = 0.426734
Epoch 91
Validation prc-auc = 0.379006
Epoch 92
Validation prc-auc = 0.388060
Epoch 93
Validation prc-auc = 0.384474
Epoch 94
Loss = 4.7443e-02, PNorm = 80.0572, GNorm = 0.6736, lr_0 = 8.6198e-04
Validation prc-auc = 0.388094
Epoch 95
Validation prc-auc = 0.421773
Epoch 96
Validation prc-auc = 0.360729
Epoch 97
Validation prc-auc = 0.294275
Epoch 98
Validation prc-auc = 0.301175
Epoch 99
Loss = 3.7677e-02, PNorm = 80.2695, GNorm = 0.7533, lr_0 = 8.5461e-04
Validation prc-auc = 0.404493
Epoch 100
Validation prc-auc = 0.403608
Epoch 101
Validation prc-auc = 0.440906
Epoch 102
Validation prc-auc = 0.441951
Epoch 103
Validation prc-auc = 0.451007
Epoch 104
Loss = 4.7283e-02, PNorm = 80.4492, GNorm = 1.3811, lr_0 = 8.4730e-04
Validation prc-auc = 0.462665
Epoch 105
Validation prc-auc = 0.391599
Epoch 106
Validation prc-auc = 0.393732
Epoch 107
Validation prc-auc = 0.306396
Epoch 108
Validation prc-auc = 0.281995
Epoch 109
Loss = 2.2177e-02, PNorm = 80.6342, GNorm = 1.0962, lr_0 = 8.4006e-04
Validation prc-auc = 0.271691
Epoch 110
Validation prc-auc = 0.353860
Epoch 111
Validation prc-auc = 0.379885
Epoch 112
Validation prc-auc = 0.396262
Epoch 113
Validation prc-auc = 0.400909
Epoch 114
Loss = 2.9537e-02, PNorm = 80.8288, GNorm = 0.2648, lr_0 = 8.3288e-04
Validation prc-auc = 0.393903
Epoch 115
Validation prc-auc = 0.392590
Epoch 116
Validation prc-auc = 0.390757
Epoch 117
Validation prc-auc = 0.394277
Epoch 118
Validation prc-auc = 0.399737
Epoch 119
Loss = 5.9655e-03, PNorm = 81.0260, GNorm = 0.2274, lr_0 = 8.2576e-04
Validation prc-auc = 0.403687
Epoch 120
Validation prc-auc = 0.395107
Epoch 121
Validation prc-auc = 0.449409
Epoch 122
Validation prc-auc = 0.442456
Epoch 123
Validation prc-auc = 0.387718
Epoch 124
Loss = 1.7564e-02, PNorm = 81.2062, GNorm = 0.0541, lr_0 = 8.1870e-04
Validation prc-auc = 0.396391
Epoch 125
Validation prc-auc = 0.392852
Epoch 126
Validation prc-auc = 0.383690
Epoch 127
Validation prc-auc = 0.383393
Epoch 128
Validation prc-auc = 0.386013
Epoch 129
Loss = 2.7075e-03, PNorm = 81.3546, GNorm = 0.2306, lr_0 = 8.1170e-04
Validation prc-auc = 0.384745
Epoch 130
Validation prc-auc = 0.380649
Epoch 131
Validation prc-auc = 0.380251
Epoch 132
Validation prc-auc = 0.379515
Epoch 133
Validation prc-auc = 0.371653
Epoch 134
Loss = 2.1276e-03, PNorm = 81.4612, GNorm = 0.0585, lr_0 = 8.0476e-04
Validation prc-auc = 0.371640
Epoch 135
Validation prc-auc = 0.370673
Epoch 136
Validation prc-auc = 0.375456
Epoch 137
Validation prc-auc = 0.383964
Epoch 138
Validation prc-auc = 0.363887
Epoch 139
Loss = 1.7389e-03, PNorm = 81.5357, GNorm = 0.0657, lr_0 = 7.9788e-04
Validation prc-auc = 0.357659
Epoch 140
Validation prc-auc = 0.398809
Epoch 141
Validation prc-auc = 0.402052
Epoch 142
Validation prc-auc = 0.407642
Epoch 143
Validation prc-auc = 0.404342
Epoch 144
Loss = 1.6468e-03, PNorm = 81.6029, GNorm = 0.0424, lr_0 = 7.9106e-04
Validation prc-auc = 0.400282
Epoch 145
Validation prc-auc = 0.401727
Epoch 146
Validation prc-auc = 0.402673
Epoch 147
Validation prc-auc = 0.396698
Epoch 148
Validation prc-auc = 0.391428
Epoch 149
Loss = 3.9572e-03, PNorm = 81.6761, GNorm = 0.0160, lr_0 = 7.8430e-04
Validation prc-auc = 0.391306
Epoch 150
Validation prc-auc = 0.391435
Epoch 151
Validation prc-auc = 0.386947
Epoch 152
Validation prc-auc = 0.378598
Epoch 153
Validation prc-auc = 0.391947
Epoch 154
Loss = 1.1953e-03, PNorm = 81.7375, GNorm = 0.0351, lr_0 = 7.7759e-04
Validation prc-auc = 0.392212
Epoch 155
Validation prc-auc = 0.392363
Epoch 156
Validation prc-auc = 0.392672
Epoch 157
Validation prc-auc = 0.449710
Epoch 158
Validation prc-auc = 0.482636
Epoch 159
Loss = 1.2175e-03, PNorm = 81.7856, GNorm = 0.0730, lr_0 = 7.7095e-04
Validation prc-auc = 0.482133
Epoch 160
Validation prc-auc = 0.481774
Epoch 161
Validation prc-auc = 0.481950
Epoch 162
Validation prc-auc = 0.481056
Epoch 163
Validation prc-auc = 0.480648
Epoch 164
Loss = 8.5531e-03, PNorm = 81.8294, GNorm = 0.0145, lr_0 = 7.6436e-04
Validation prc-auc = 0.455248
Epoch 165
Validation prc-auc = 0.398631
Epoch 166
Validation prc-auc = 0.398215
Epoch 167
Validation prc-auc = 0.405825
Epoch 168
Validation prc-auc = 0.401894
Epoch 169
Loss = 4.7199e-04, PNorm = 81.8808, GNorm = 0.0247, lr_0 = 7.5782e-04
Validation prc-auc = 0.401390
Epoch 170
Validation prc-auc = 0.450952
Epoch 171
Validation prc-auc = 0.399442
Epoch 172
Validation prc-auc = 0.386011
Epoch 173
Validation prc-auc = 0.394648
Epoch 174
Loss = 2.4838e-03, PNorm = 81.9414, GNorm = 0.2304, lr_0 = 7.5134e-04
Validation prc-auc = 0.402509
Epoch 175
Validation prc-auc = 0.398388
Epoch 176
Validation prc-auc = 0.382150
Epoch 177
Validation prc-auc = 0.427606
Epoch 178
Validation prc-auc = 0.454646
Epoch 179
Loss = 1.0826e-03, PNorm = 82.0349, GNorm = 0.0106, lr_0 = 7.4492e-04
Validation prc-auc = 0.456009
Epoch 180
Validation prc-auc = 0.463313
Epoch 181
Validation prc-auc = 0.467543
Epoch 182
Validation prc-auc = 0.459159
Epoch 183
Validation prc-auc = 0.460010
Epoch 184
Loss = 5.5958e-03, PNorm = 82.1468, GNorm = 0.3472, lr_0 = 7.3855e-04
Validation prc-auc = 0.385030
Epoch 185
Validation prc-auc = 0.387631
Epoch 186
Validation prc-auc = 0.389397
Epoch 187
Validation prc-auc = 0.390263
Epoch 188
Validation prc-auc = 0.386620
Epoch 189
Loss = 4.8601e-04, PNorm = 82.2357, GNorm = 0.0295, lr_0 = 7.3224e-04
Validation prc-auc = 0.377832
Epoch 190
Validation prc-auc = 0.387052
Epoch 191
Validation prc-auc = 0.391688
Epoch 192
Validation prc-auc = 0.391885
Epoch 193
Validation prc-auc = 0.393179
Epoch 194
Loss = 1.0534e-03, PNorm = 82.2805, GNorm = 0.0150, lr_0 = 7.2598e-04
Validation prc-auc = 0.394918
Epoch 195
Validation prc-auc = 0.395017
Epoch 196
Validation prc-auc = 0.393870
Epoch 197
Validation prc-auc = 0.393983
Epoch 198
Validation prc-auc = 0.393358
Epoch 199
Loss = 1.2484e-03, PNorm = 82.3062, GNorm = 0.1031, lr_0 = 7.1977e-04
Validation prc-auc = 0.391738
Epoch 200
Validation prc-auc = 0.391984
Epoch 201
Validation prc-auc = 0.391096
Epoch 202
Validation prc-auc = 0.390790
Epoch 203
Validation prc-auc = 0.391053
Epoch 204
Loss = 1.5008e-04, PNorm = 82.3215, GNorm = 0.0040, lr_0 = 7.1362e-04
Validation prc-auc = 0.391447
Epoch 205
Validation prc-auc = 0.391349
Epoch 206
Validation prc-auc = 0.391349
Epoch 207
Validation prc-auc = 0.391525
Epoch 208
Validation prc-auc = 0.391194
Epoch 209
Loss = 1.1943e-04, PNorm = 82.3309, GNorm = 0.0016, lr_0 = 7.0752e-04
Validation prc-auc = 0.391194
Epoch 210
Validation prc-auc = 0.391194
Epoch 211
Validation prc-auc = 0.391194
Epoch 212
Validation prc-auc = 0.391194
Epoch 213
Validation prc-auc = 0.392490
Epoch 214
Loss = 1.2899e-04, PNorm = 82.3388, GNorm = 0.0038, lr_0 = 7.0147e-04
Validation prc-auc = 0.394157
Epoch 215
Validation prc-auc = 0.395015
Epoch 216
Validation prc-auc = 0.397146
Epoch 217
Validation prc-auc = 0.397146
Epoch 218
Validation prc-auc = 0.397146
Epoch 219
Loss = 2.1333e-04, PNorm = 82.3463, GNorm = 0.0029, lr_0 = 6.9548e-04
Validation prc-auc = 0.398201
Epoch 220
Validation prc-auc = 0.398201
Epoch 221
Validation prc-auc = 0.398089
Epoch 222
Validation prc-auc = 0.398089
Epoch 223
Validation prc-auc = 0.398089
Epoch 224
Loss = 9.3346e-05, PNorm = 82.3523, GNorm = 0.0038, lr_0 = 6.8953e-04
Validation prc-auc = 0.396846
Epoch 225
Validation prc-auc = 0.396846
Epoch 226
Validation prc-auc = 0.396846
Epoch 227
Validation prc-auc = 0.396769
Epoch 228
Validation prc-auc = 0.395913
Epoch 229
Loss = 7.4937e-05, PNorm = 82.3569, GNorm = 0.0016, lr_0 = 6.8364e-04
Validation prc-auc = 0.395913
Epoch 230
Validation prc-auc = 0.395913
Epoch 231
Validation prc-auc = 0.395820
Epoch 232
Validation prc-auc = 0.395820
Epoch 233
Validation prc-auc = 0.395820
Epoch 234
Loss = 1.0571e-04, PNorm = 82.3603, GNorm = 0.0054, lr_0 = 6.7779e-04
Validation prc-auc = 0.395820
Epoch 235
Validation prc-auc = 0.396095
Epoch 236
Validation prc-auc = 0.396189
Epoch 237
Validation prc-auc = 0.396189
Epoch 238
Validation prc-auc = 0.396189
Epoch 239
Loss = 7.2096e-05, PNorm = 82.3642, GNorm = 0.0021, lr_0 = 6.7200e-04
Validation prc-auc = 0.396189
Epoch 240
Validation prc-auc = 0.395169
Epoch 241
Validation prc-auc = 0.395169
Epoch 242
Validation prc-auc = 0.395063
Epoch 243
Validation prc-auc = 0.395063
Epoch 244
Loss = 7.5639e-05, PNorm = 82.3675, GNorm = 0.0029, lr_0 = 6.6625e-04
Validation prc-auc = 0.395063
Epoch 245
Validation prc-auc = 0.399589
Epoch 246
Validation prc-auc = 0.400548
Epoch 247
Validation prc-auc = 0.400548
Epoch 248
Validation prc-auc = 0.400548
Epoch 249
Loss = 5.4928e-05, PNorm = 82.3708, GNorm = 0.0020, lr_0 = 6.6056e-04
Validation prc-auc = 0.400548
Epoch 250
Validation prc-auc = 0.400367
Epoch 251
Validation prc-auc = 0.399422
Epoch 252
Validation prc-auc = 0.399422
Epoch 253
Validation prc-auc = 0.399422
Epoch 254
Loss = 4.3535e-05, PNorm = 82.3740, GNorm = 0.0012, lr_0 = 6.5491e-04
Validation prc-auc = 0.399422
Epoch 255
Validation prc-auc = 0.399422
Epoch 256
Validation prc-auc = 0.399422
Epoch 257
Validation prc-auc = 0.399422
Epoch 258
Validation prc-auc = 0.399422
Epoch 259
Loss = 4.0845e-05, PNorm = 82.3769, GNorm = 0.0012, lr_0 = 6.4931e-04
Validation prc-auc = 0.399422
Epoch 260
Validation prc-auc = 0.399422
Epoch 261
Validation prc-auc = 0.399422
Epoch 262
Validation prc-auc = 0.399422
Epoch 263
Validation prc-auc = 0.399422
Epoch 264
Loss = 6.8166e-05, PNorm = 82.3794, GNorm = 0.0011, lr_0 = 6.4376e-04
Validation prc-auc = 0.399422
Epoch 265
Validation prc-auc = 0.399422
Epoch 266
Validation prc-auc = 0.399422
Epoch 267
Validation prc-auc = 0.399422
Epoch 268
Validation prc-auc = 0.399422
Epoch 269
Loss = 6.6936e-05, PNorm = 82.3816, GNorm = 0.0041, lr_0 = 6.3826e-04
Validation prc-auc = 0.399422
Epoch 270
Validation prc-auc = 0.399422
Epoch 271
Validation prc-auc = 0.399422
Epoch 272
Validation prc-auc = 0.399422
Epoch 273
Validation prc-auc = 0.399422
Epoch 274
Loss = 4.4486e-05, PNorm = 82.3837, GNorm = 0.0011, lr_0 = 6.3280e-04
Validation prc-auc = 0.399422
Epoch 275
Validation prc-auc = 0.399422
Epoch 276
Validation prc-auc = 0.399422
Epoch 277
Validation prc-auc = 0.399422
Epoch 278
Validation prc-auc = 0.399499
Epoch 279
Loss = 3.2508e-05, PNorm = 82.3857, GNorm = 0.0008, lr_0 = 6.2739e-04
Validation prc-auc = 0.399408
Epoch 280
Validation prc-auc = 0.399589
Epoch 281
Validation prc-auc = 0.399589
Epoch 282
Validation prc-auc = 0.399589
Epoch 283
Validation prc-auc = 0.399589
Epoch 284
Loss = 1.0166e-04, PNorm = 82.3877, GNorm = 0.0059, lr_0 = 6.2203e-04
Validation prc-auc = 0.399408
Epoch 285
Validation prc-auc = 0.399408
Epoch 286
Validation prc-auc = 0.399331
Epoch 287
Validation prc-auc = 0.399422
Epoch 288
Validation prc-auc = 0.399422
Epoch 289
Loss = 2.6742e-05, PNorm = 82.3907, GNorm = 0.0007, lr_0 = 6.1671e-04
Validation prc-auc = 0.399422
Epoch 290
Validation prc-auc = 0.399422
Epoch 291
Validation prc-auc = 0.399422
Epoch 292
Validation prc-auc = 0.399422
Epoch 293
Validation prc-auc = 0.399422
Epoch 294
Loss = 2.7130e-05, PNorm = 82.3932, GNorm = 0.0008, lr_0 = 6.1144e-04
Validation prc-auc = 0.399422
Epoch 295
Validation prc-auc = 0.399422
Epoch 296
Validation prc-auc = 0.399499
Epoch 297
Validation prc-auc = 0.399499
Epoch 298
Validation prc-auc = 0.399405
Epoch 299
Loss = 3.6069e-05, PNorm = 82.3954, GNorm = 0.0009, lr_0 = 6.0621e-04
Validation prc-auc = 0.399405
Model 0 best validation prc-auc = 0.562308 on epoch 24
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.435849
Ensemble test prc-auc = 0.435849
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.086727
Epoch 1
Validation prc-auc = 0.099836
Epoch 2
Validation prc-auc = 0.265516
Epoch 3
Validation prc-auc = 0.428167
Epoch 4
Loss = 6.3255e-01, PNorm = 73.7950, GNorm = 0.5586, lr_0 = 6.5000e-04
Validation prc-auc = 0.436806
Epoch 5
Validation prc-auc = 0.483805
Epoch 6
Validation prc-auc = 0.399908
Epoch 7
Validation prc-auc = 0.373974
Epoch 8
Validation prc-auc = 0.418260
Epoch 9
Loss = 5.6229e-01, PNorm = 74.0644, GNorm = 0.4562, lr_0 = 9.9743e-04
Validation prc-auc = 0.346529
Epoch 10
Validation prc-auc = 0.473114
Epoch 11
Validation prc-auc = 0.404258
Epoch 12
Validation prc-auc = 0.451777
Epoch 13
Validation prc-auc = 0.500361
Epoch 14
Loss = 5.4178e-01, PNorm = 74.4490, GNorm = 0.6431, lr_0 = 9.8890e-04
Validation prc-auc = 0.514634
Epoch 15
Validation prc-auc = 0.528496
Epoch 16
Validation prc-auc = 0.447047
Epoch 17
Validation prc-auc = 0.467277
Epoch 18
Validation prc-auc = 0.469784
Epoch 19
Loss = 4.8368e-01, PNorm = 74.8614, GNorm = 0.5852, lr_0 = 9.8045e-04
Validation prc-auc = 0.542105
Epoch 20
Validation prc-auc = 0.537268
Epoch 21
Validation prc-auc = 0.535345
Epoch 22
Validation prc-auc = 0.546969
Epoch 23
Validation prc-auc = 0.517668
Epoch 24
Loss = 3.0374e-01, PNorm = 75.3114, GNorm = 0.5976, lr_0 = 9.7207e-04
Validation prc-auc = 0.516323
Epoch 25
Validation prc-auc = 0.489696
Epoch 26
Validation prc-auc = 0.536171
Epoch 27
Validation prc-auc = 0.523013
Epoch 28
Validation prc-auc = 0.481520
Epoch 29
Loss = 3.0881e-01, PNorm = 75.7330, GNorm = 0.6937, lr_0 = 9.6376e-04
Validation prc-auc = 0.493591
Epoch 30
Validation prc-auc = 0.525959
Epoch 31
Validation prc-auc = 0.518272
Epoch 32
Validation prc-auc = 0.525377
Epoch 33
Validation prc-auc = 0.518316
Epoch 34
Loss = 2.7221e-01, PNorm = 76.1878, GNorm = 1.8061, lr_0 = 9.5552e-04
Validation prc-auc = 0.520071
Epoch 35
Validation prc-auc = 0.501322
Epoch 36
Validation prc-auc = 0.483385
Epoch 37
Validation prc-auc = 0.488425
Epoch 38
Validation prc-auc = 0.460289
Epoch 39
Loss = 2.5709e-01, PNorm = 76.6485, GNorm = 1.5568, lr_0 = 9.4735e-04
Validation prc-auc = 0.463899
Epoch 40
Validation prc-auc = 0.459210
Epoch 41
Validation prc-auc = 0.447718
Epoch 42
Validation prc-auc = 0.456939
Epoch 43
Validation prc-auc = 0.474060
Epoch 44
Loss = 8.7560e-02, PNorm = 77.1158, GNorm = 0.7771, lr_0 = 9.3925e-04
Validation prc-auc = 0.500569
Epoch 45
Validation prc-auc = 0.505336
Epoch 46
Validation prc-auc = 0.501279
Epoch 47
Validation prc-auc = 0.465057
Epoch 48
Validation prc-auc = 0.341082
Epoch 49
Loss = 1.5948e-01, PNorm = 77.5370, GNorm = 0.7404, lr_0 = 9.3122e-04
Validation prc-auc = 0.461684
Epoch 50
Validation prc-auc = 0.461108
Epoch 51
Validation prc-auc = 0.407213
Epoch 52
Validation prc-auc = 0.403951
Epoch 53
Validation prc-auc = 0.400653
Epoch 54
Loss = 1.4082e-01, PNorm = 77.9035, GNorm = 0.7782, lr_0 = 9.2326e-04
Validation prc-auc = 0.399842
Epoch 55
Validation prc-auc = 0.447805
Epoch 56
Validation prc-auc = 0.429525
Epoch 57
Validation prc-auc = 0.410926
Epoch 58
Validation prc-auc = 0.432488
Epoch 59
Loss = 7.3835e-02, PNorm = 78.2684, GNorm = 0.6830, lr_0 = 9.1537e-04
Validation prc-auc = 0.437053
Epoch 60
Validation prc-auc = 0.446470
Epoch 61
Validation prc-auc = 0.456600
Epoch 62
Validation prc-auc = 0.459464
Epoch 63
Validation prc-auc = 0.453728
Epoch 64
Loss = 1.3247e-01, PNorm = 78.5427, GNorm = 1.2502, lr_0 = 9.0754e-04
Validation prc-auc = 0.488774
Epoch 65
Validation prc-auc = 0.472111
Epoch 66
Validation prc-auc = 0.412345
Epoch 67
Validation prc-auc = 0.451417
Epoch 68
Validation prc-auc = 0.469494
Epoch 69
Loss = 8.6087e-02, PNorm = 78.8205, GNorm = 0.8640, lr_0 = 8.9978e-04
Validation prc-auc = 0.484303
Epoch 70
Validation prc-auc = 0.443686
Epoch 71
Validation prc-auc = 0.457678
Epoch 72
Validation prc-auc = 0.473253
Epoch 73
Validation prc-auc = 0.456764
Epoch 74
Loss = 9.2681e-02, PNorm = 79.1660, GNorm = 0.7250, lr_0 = 8.9209e-04
Validation prc-auc = 0.406316
Epoch 75
Validation prc-auc = 0.409416
Epoch 76
Validation prc-auc = 0.461782
Epoch 77
Validation prc-auc = 0.453645
Epoch 78
Validation prc-auc = 0.480814
Epoch 79
Loss = 5.7442e-02, PNorm = 79.5380, GNorm = 0.6445, lr_0 = 8.8447e-04
Validation prc-auc = 0.491290
Epoch 80
Validation prc-auc = 0.491798
Epoch 81
Validation prc-auc = 0.456426
Epoch 82
Validation prc-auc = 0.406701
Epoch 83
Validation prc-auc = 0.407694
Epoch 84
Loss = 3.9926e-02, PNorm = 79.8348, GNorm = 0.6091, lr_0 = 8.7691e-04
Validation prc-auc = 0.408141
Epoch 85
Validation prc-auc = 0.407618
Epoch 86
Validation prc-auc = 0.387770
Epoch 87
Validation prc-auc = 0.379136
Epoch 88
Validation prc-auc = 0.372443
Epoch 89
Loss = 3.8649e-02, PNorm = 80.0748, GNorm = 0.4256, lr_0 = 8.6941e-04
Validation prc-auc = 0.367973
Epoch 90
Validation prc-auc = 0.445337
Epoch 91
Validation prc-auc = 0.444265
Epoch 92
Validation prc-auc = 0.423692
Epoch 93
Validation prc-auc = 0.399579
Epoch 94
Loss = 8.5904e-02, PNorm = 80.2651, GNorm = 1.8328, lr_0 = 8.6198e-04
Validation prc-auc = 0.363772
Epoch 95
Validation prc-auc = 0.397118
Epoch 96
Validation prc-auc = 0.441571
Epoch 97
Validation prc-auc = 0.454229
Epoch 98
Validation prc-auc = 0.430017
Epoch 99
Loss = 2.0361e-02, PNorm = 80.4237, GNorm = 0.2706, lr_0 = 8.5461e-04
Validation prc-auc = 0.427909
Epoch 100
Validation prc-auc = 0.408182
Epoch 101
Validation prc-auc = 0.351855
Epoch 102
Validation prc-auc = 0.349598
Epoch 103
Validation prc-auc = 0.376939
Epoch 104
Loss = 2.5432e-02, PNorm = 80.5783, GNorm = 1.0716, lr_0 = 8.4730e-04
Validation prc-auc = 0.370182
Epoch 105
Validation prc-auc = 0.350873
Epoch 106
Validation prc-auc = 0.346584
Epoch 107
Validation prc-auc = 0.346219
Epoch 108
Validation prc-auc = 0.346536
Epoch 109
Loss = 1.1717e-02, PNorm = 80.6949, GNorm = 0.6897, lr_0 = 8.4006e-04
Validation prc-auc = 0.355228
Epoch 110
Validation prc-auc = 0.364228
Epoch 111
Validation prc-auc = 0.356374
Epoch 112
Validation prc-auc = 0.308580
Epoch 113
Validation prc-auc = 0.332147
Epoch 114
Loss = 8.4721e-03, PNorm = 80.8049, GNorm = 0.5137, lr_0 = 8.3288e-04
Validation prc-auc = 0.393624
Epoch 115
Validation prc-auc = 0.351143
Epoch 116
Validation prc-auc = 0.328963
Epoch 117
Validation prc-auc = 0.336425
Epoch 118
Validation prc-auc = 0.361677
Epoch 119
Loss = 2.5858e-02, PNorm = 80.9253, GNorm = 0.8594, lr_0 = 8.2576e-04
Validation prc-auc = 0.490388
Epoch 120
Validation prc-auc = 0.385004
Epoch 121
Validation prc-auc = 0.395273
Epoch 122
Validation prc-auc = 0.396443
Epoch 123
Validation prc-auc = 0.399048
Epoch 124
Loss = 3.6784e-02, PNorm = 81.0583, GNorm = 0.4916, lr_0 = 8.1870e-04
Validation prc-auc = 0.398119
Epoch 125
Validation prc-auc = 0.393667
Epoch 126
Validation prc-auc = 0.386313
Epoch 127
Validation prc-auc = 0.376794
Epoch 128
Validation prc-auc = 0.370549
Epoch 129
Loss = 6.3666e-03, PNorm = 81.2007, GNorm = 0.2173, lr_0 = 8.1170e-04
Validation prc-auc = 0.353034
Epoch 130
Validation prc-auc = 0.353398
Epoch 131
Validation prc-auc = 0.347159
Epoch 132
Validation prc-auc = 0.355079
Epoch 133
Validation prc-auc = 0.354750
Epoch 134
Loss = 4.3479e-03, PNorm = 81.3026, GNorm = 0.0364, lr_0 = 8.0476e-04
Validation prc-auc = 0.356169
Epoch 135
Validation prc-auc = 0.351679
Epoch 136
Validation prc-auc = 0.369985
Epoch 137
Validation prc-auc = 0.369539
Epoch 138
Validation prc-auc = 0.429110
Epoch 139
Loss = 1.2724e-02, PNorm = 81.3699, GNorm = 0.0206, lr_0 = 7.9788e-04
Validation prc-auc = 0.370349
Epoch 140
Validation prc-auc = 0.367722
Epoch 141
Validation prc-auc = 0.382139
Epoch 142
Validation prc-auc = 0.377515
Epoch 143
Validation prc-auc = 0.382552
Epoch 144
Loss = 1.2241e-02, PNorm = 81.4238, GNorm = 0.0413, lr_0 = 7.9106e-04
Validation prc-auc = 0.391796
Epoch 145
Validation prc-auc = 0.384633
Epoch 146
Validation prc-auc = 0.374855
Epoch 147
Validation prc-auc = 0.373537
Epoch 148
Validation prc-auc = 0.363661
Epoch 149
Loss = 7.4484e-04, PNorm = 81.5050, GNorm = 0.0464, lr_0 = 7.8430e-04
Validation prc-auc = 0.363494
Epoch 150
Validation prc-auc = 0.363896
Epoch 151
Validation prc-auc = 0.364466
Epoch 152
Validation prc-auc = 0.353435
Epoch 153
Validation prc-auc = 0.353891
Epoch 154
Loss = 1.5946e-03, PNorm = 81.5851, GNorm = 0.0279, lr_0 = 7.7759e-04
Validation prc-auc = 0.341635
Epoch 155
Validation prc-auc = 0.366964
Epoch 156
Validation prc-auc = 0.387138
Epoch 157
Validation prc-auc = 0.365608
Epoch 158
Validation prc-auc = 0.332102
Epoch 159
Loss = 1.5835e-02, PNorm = 81.6837, GNorm = 0.6283, lr_0 = 7.7095e-04
Validation prc-auc = 0.442654
Epoch 160
Validation prc-auc = 0.447361
Epoch 161
Validation prc-auc = 0.473023
Epoch 162
Validation prc-auc = 0.476043
Epoch 163
Validation prc-auc = 0.474416
Epoch 164
Loss = 9.4832e-04, PNorm = 81.8038, GNorm = 0.0337, lr_0 = 7.6436e-04
Validation prc-auc = 0.459835
Epoch 165
Validation prc-auc = 0.453877
Epoch 166
Validation prc-auc = 0.436425
Epoch 167
Validation prc-auc = 0.368927
Epoch 168
Validation prc-auc = 0.370560
Epoch 169
Loss = 2.3627e-03, PNorm = 81.9093, GNorm = 0.0750, lr_0 = 7.5782e-04
Validation prc-auc = 0.366848
Epoch 170
Validation prc-auc = 0.366918
Epoch 171
Validation prc-auc = 0.360873
Epoch 172
Validation prc-auc = 0.312999
Epoch 173
Validation prc-auc = 0.311000
Epoch 174
Loss = 7.9293e-04, PNorm = 81.9905, GNorm = 0.0290, lr_0 = 7.5134e-04
Validation prc-auc = 0.303124
Epoch 175
Validation prc-auc = 0.302246
Epoch 176
Validation prc-auc = 0.296366
Epoch 177
Validation prc-auc = 0.315313
Epoch 178
Validation prc-auc = 0.354136
Epoch 179
Loss = 4.2643e-04, PNorm = 82.0439, GNorm = 0.0217, lr_0 = 7.4492e-04
Validation prc-auc = 0.372095
Epoch 180
Validation prc-auc = 0.373101
Epoch 181
Validation prc-auc = 0.373442
Epoch 182
Validation prc-auc = 0.382634
Epoch 183
Validation prc-auc = 0.382566
Epoch 184
Loss = 5.0434e-04, PNorm = 82.0797, GNorm = 0.0152, lr_0 = 7.3855e-04
Validation prc-auc = 0.382266
Epoch 185
Validation prc-auc = 0.432115
Epoch 186
Validation prc-auc = 0.432179
Epoch 187
Validation prc-auc = 0.432361
Epoch 188
Validation prc-auc = 0.423811
Epoch 189
Loss = 1.0219e-04, PNorm = 82.1064, GNorm = 0.0029, lr_0 = 7.3224e-04
Validation prc-auc = 0.423914
Epoch 190
Validation prc-auc = 0.425241
Epoch 191
Validation prc-auc = 0.424558
Epoch 192
Validation prc-auc = 0.423783
Epoch 193
Validation prc-auc = 0.383364
Epoch 194
Loss = 2.7232e-03, PNorm = 82.1287, GNorm = 0.1640, lr_0 = 7.2598e-04
Validation prc-auc = 0.383215
Epoch 195
Validation prc-auc = 0.373723
Epoch 196
Validation prc-auc = 0.310870
Epoch 197
Validation prc-auc = 0.305127
Epoch 198
Validation prc-auc = 0.320192
Epoch 199
Loss = 4.4739e-04, PNorm = 82.2160, GNorm = 0.0617, lr_0 = 7.1977e-04
Validation prc-auc = 0.342702
Epoch 200
Validation prc-auc = 0.325596
Epoch 201
Validation prc-auc = 0.268195
Epoch 202
Validation prc-auc = 0.309024
Epoch 203
Validation prc-auc = 0.388089
Epoch 204
Loss = 5.5795e-02, PNorm = 82.3693, GNorm = 0.1485, lr_0 = 7.1362e-04
Validation prc-auc = 0.392086
Epoch 205
Validation prc-auc = 0.396167
Epoch 206
Validation prc-auc = 0.444652
Epoch 207
Validation prc-auc = 0.395883
Epoch 208
Validation prc-auc = 0.408833
Epoch 209
Loss = 4.3698e-03, PNorm = 82.6261, GNorm = 0.0910, lr_0 = 7.0752e-04
Validation prc-auc = 0.416835
Epoch 210
Validation prc-auc = 0.409384
Epoch 211
Validation prc-auc = 0.389281
Epoch 212
Validation prc-auc = 0.428459
Epoch 213
Validation prc-auc = 0.414667
Epoch 214
Loss = 1.1694e-02, PNorm = 82.8543, GNorm = 0.5105, lr_0 = 7.0147e-04
Validation prc-auc = 0.362519
Epoch 215
Validation prc-auc = 0.382946
Epoch 216
Validation prc-auc = 0.453693
Epoch 217
Validation prc-auc = 0.406456
Epoch 218
Validation prc-auc = 0.455690
Epoch 219
Loss = 1.9875e-03, PNorm = 83.0019, GNorm = 0.1375, lr_0 = 6.9548e-04
Validation prc-auc = 0.434567
Epoch 220
Validation prc-auc = 0.423770
Epoch 221
Validation prc-auc = 0.468888
Epoch 222
Validation prc-auc = 0.470707
Epoch 223
Validation prc-auc = 0.420943
Epoch 224
Loss = 2.4796e-03, PNorm = 83.1234, GNorm = 0.0220, lr_0 = 6.8953e-04
Validation prc-auc = 0.417905
Epoch 225
Validation prc-auc = 0.414565
Epoch 226
Validation prc-auc = 0.401168
Epoch 227
Validation prc-auc = 0.399409
Epoch 228
Validation prc-auc = 0.391791
Epoch 229
Loss = 1.0573e-03, PNorm = 83.2274, GNorm = 0.0095, lr_0 = 6.8364e-04
Validation prc-auc = 0.371829
Epoch 230
Validation prc-auc = 0.358147
Epoch 231
Validation prc-auc = 0.380563
Epoch 232
Validation prc-auc = 0.405056
Epoch 233
Validation prc-auc = 0.408218
Epoch 234
Loss = 5.4675e-03, PNorm = 83.3276, GNorm = 0.1016, lr_0 = 6.7779e-04
Validation prc-auc = 0.407451
Epoch 235
Validation prc-auc = 0.389685
Epoch 236
Validation prc-auc = 0.390114
Epoch 237
Validation prc-auc = 0.390580
Epoch 238
Validation prc-auc = 0.395011
Epoch 239
Loss = 9.6206e-04, PNorm = 83.4017, GNorm = 0.0507, lr_0 = 6.7200e-04
Validation prc-auc = 0.397042
Epoch 240
Validation prc-auc = 0.406172
Epoch 241
Validation prc-auc = 0.406339
Epoch 242
Validation prc-auc = 0.407381
Epoch 243
Validation prc-auc = 0.406087
Epoch 244
Loss = 1.1000e-03, PNorm = 83.4528, GNorm = 0.0431, lr_0 = 6.6625e-04
Validation prc-auc = 0.405505
Epoch 245
Validation prc-auc = 0.397126
Epoch 246
Validation prc-auc = 0.395984
Epoch 247
Validation prc-auc = 0.395095
Epoch 248
Validation prc-auc = 0.394805
Epoch 249
Loss = 2.0740e-04, PNorm = 83.4863, GNorm = 0.0049, lr_0 = 6.6056e-04
Validation prc-auc = 0.394877
Epoch 250
Validation prc-auc = 0.386394
Epoch 251
Validation prc-auc = 0.386462
Epoch 252
Validation prc-auc = 0.386005
Epoch 253
Validation prc-auc = 0.387417
Epoch 254
Loss = 4.9604e-04, PNorm = 83.5121, GNorm = 0.0152, lr_0 = 6.5491e-04
Validation prc-auc = 0.387723
Epoch 255
Validation prc-auc = 0.387723
Epoch 256
Validation prc-auc = 0.387713
Epoch 257
Validation prc-auc = 0.387713
Epoch 258
Validation prc-auc = 0.388186
Epoch 259
Loss = 2.8717e-04, PNorm = 83.5298, GNorm = 0.0070, lr_0 = 6.4931e-04
Validation prc-auc = 0.387859
Epoch 260
Validation prc-auc = 0.387859
Epoch 261
Validation prc-auc = 0.387460
Epoch 262
Validation prc-auc = 0.387427
Epoch 263
Validation prc-auc = 0.387247
Epoch 264
Loss = 1.1576e-04, PNorm = 83.5404, GNorm = 0.0015, lr_0 = 6.4376e-04
Validation prc-auc = 0.387247
Epoch 265
Validation prc-auc = 0.387560
Epoch 266
Validation prc-auc = 0.387460
Epoch 267
Validation prc-auc = 0.387460
Epoch 268
Validation prc-auc = 0.387460
Epoch 269
Loss = 1.0693e-04, PNorm = 83.5470, GNorm = 0.0015, lr_0 = 6.3826e-04
Validation prc-auc = 0.387460
Epoch 270
Validation prc-auc = 0.387460
Epoch 271
Validation prc-auc = 0.387460
Epoch 272
Validation prc-auc = 0.387531
Epoch 273
Validation prc-auc = 0.387616
Epoch 274
Loss = 1.5193e-03, PNorm = 83.5522, GNorm = 0.1639, lr_0 = 6.3280e-04
Validation prc-auc = 0.387545
Epoch 275
Validation prc-auc = 0.387731
Epoch 276
Validation prc-auc = 0.387723
Epoch 277
Validation prc-auc = 0.388455
Epoch 278
Validation prc-auc = 0.396023
Epoch 279
Loss = 5.6495e-04, PNorm = 83.5656, GNorm = 0.0229, lr_0 = 6.2739e-04
Validation prc-auc = 0.404968
Epoch 280
Validation prc-auc = 0.403489
Epoch 281
Validation prc-auc = 0.403064
Epoch 282
Validation prc-auc = 0.402057
Epoch 283
Validation prc-auc = 0.408843
Epoch 284
Loss = 2.7628e-04, PNorm = 83.5850, GNorm = 0.0089, lr_0 = 6.2203e-04
Validation prc-auc = 0.408845
Epoch 285
Validation prc-auc = 0.408801
Epoch 286
Validation prc-auc = 0.401860
Epoch 287
Validation prc-auc = 0.401860
Epoch 288
Validation prc-auc = 0.401677
Epoch 289
Loss = 4.8732e-05, PNorm = 83.5975, GNorm = 0.0014, lr_0 = 6.1671e-04
Validation prc-auc = 0.393053
Epoch 290
Validation prc-auc = 0.384552
Epoch 291
Validation prc-auc = 0.384357
Epoch 292
Validation prc-auc = 0.384169
Epoch 293
Validation prc-auc = 0.383370
Epoch 294
Loss = 8.0025e-05, PNorm = 83.6045, GNorm = 0.0043, lr_0 = 6.1144e-04
Validation prc-auc = 0.384169
Epoch 295
Validation prc-auc = 0.384339
Epoch 296
Validation prc-auc = 0.384415
Epoch 297
Validation prc-auc = 0.384507
Epoch 298
Validation prc-auc = 0.384507
Epoch 299
Loss = 1.5011e-04, PNorm = 83.6094, GNorm = 0.0043, lr_0 = 6.0621e-04
Validation prc-auc = 0.384702
Model 0 best validation prc-auc = 0.546969 on epoch 22
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.623388
Ensemble test prc-auc = 0.623388
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.087216
Epoch 1
Validation prc-auc = 0.244605
Epoch 2
Validation prc-auc = 0.399196
Epoch 3
Validation prc-auc = 0.322315
Epoch 4
Loss = 6.7359e-01, PNorm = 73.7863, GNorm = 0.3973, lr_0 = 6.5000e-04
Validation prc-auc = 0.482274
Epoch 5
Validation prc-auc = 0.421011
Epoch 6
Validation prc-auc = 0.161039
Epoch 7
Validation prc-auc = 0.464097
Epoch 8
Validation prc-auc = 0.385240
Epoch 9
Loss = 6.3867e-01, PNorm = 74.0631, GNorm = 1.1597, lr_0 = 9.9743e-04
Validation prc-auc = 0.467549
Epoch 10
Validation prc-auc = 0.495924
Epoch 11
Validation prc-auc = 0.401833
Epoch 12
Validation prc-auc = 0.316425
Epoch 13
Validation prc-auc = 0.435069
Epoch 14
Loss = 5.1526e-01, PNorm = 74.4791, GNorm = 1.0869, lr_0 = 9.8890e-04
Validation prc-auc = 0.496969
Epoch 15
Validation prc-auc = 0.482341
Epoch 16
Validation prc-auc = 0.498484
Epoch 17
Validation prc-auc = 0.520160
Epoch 18
Validation prc-auc = 0.496229
Epoch 19
Loss = 4.5156e-01, PNorm = 74.9074, GNorm = 0.6016, lr_0 = 9.8045e-04
Validation prc-auc = 0.465345
Epoch 20
Validation prc-auc = 0.494358
Epoch 21
Validation prc-auc = 0.520399
Epoch 22
Validation prc-auc = 0.516989
Epoch 23
Validation prc-auc = 0.543213
Epoch 24
Loss = 3.2593e-01, PNorm = 75.3685, GNorm = 0.9212, lr_0 = 9.7207e-04
Validation prc-auc = 0.538863
Epoch 25
Validation prc-auc = 0.515591
Epoch 26
Validation prc-auc = 0.529153
Epoch 27
Validation prc-auc = 0.567249
Epoch 28
Validation prc-auc = 0.531469
Epoch 29
Loss = 3.7643e-01, PNorm = 75.7824, GNorm = 0.6903, lr_0 = 9.6376e-04
Validation prc-auc = 0.536624
Epoch 30
Validation prc-auc = 0.531259
Epoch 31
Validation prc-auc = 0.528981
Epoch 32
Validation prc-auc = 0.520131
Epoch 33
Validation prc-auc = 0.525226
Epoch 34
Loss = 3.2611e-01, PNorm = 76.3061, GNorm = 0.6067, lr_0 = 9.5552e-04
Validation prc-auc = 0.508496
Epoch 35
Validation prc-auc = 0.521026
Epoch 36
Validation prc-auc = 0.506492
Epoch 37
Validation prc-auc = 0.473927
Epoch 38
Validation prc-auc = 0.451525
Epoch 39
Loss = 2.2366e-01, PNorm = 76.7574, GNorm = 1.2951, lr_0 = 9.4735e-04
Validation prc-auc = 0.493665
Epoch 40
Validation prc-auc = 0.510022
Epoch 41
Validation prc-auc = 0.492319
Epoch 42
Validation prc-auc = 0.473990
Epoch 43
Validation prc-auc = 0.450041
Epoch 44
Loss = 1.5247e-01, PNorm = 77.2735, GNorm = 1.1307, lr_0 = 9.3925e-04
Validation prc-auc = 0.478738
Epoch 45
Validation prc-auc = 0.515697
Epoch 46
Validation prc-auc = 0.497290
Epoch 47
Validation prc-auc = 0.463265
Epoch 48
Validation prc-auc = 0.449156
Epoch 49
Loss = 1.0044e-01, PNorm = 77.7562, GNorm = 1.3967, lr_0 = 9.3122e-04
Validation prc-auc = 0.476460
Epoch 50
Validation prc-auc = 0.468999
Epoch 51
Validation prc-auc = 0.389782
Epoch 52
Validation prc-auc = 0.439893
Epoch 53
Validation prc-auc = 0.480071
Epoch 54
Loss = 9.0692e-02, PNorm = 78.1952, GNorm = 0.6397, lr_0 = 9.2326e-04
Validation prc-auc = 0.496157
Epoch 55
Validation prc-auc = 0.391324
Epoch 56
Validation prc-auc = 0.397097
Epoch 57
Validation prc-auc = 0.405926
Epoch 58
Validation prc-auc = 0.380095
Epoch 59
Loss = 3.2542e-01, PNorm = 78.6069, GNorm = 2.7107, lr_0 = 9.1537e-04
Validation prc-auc = 0.478888
Epoch 60
Validation prc-auc = 0.467284
Epoch 61
Validation prc-auc = 0.433711
Epoch 62
Validation prc-auc = 0.429720
Epoch 63
Validation prc-auc = 0.393763
Epoch 64
Loss = 6.7472e-02, PNorm = 79.0552, GNorm = 0.2994, lr_0 = 9.0754e-04
Validation prc-auc = 0.377083
Epoch 65
Validation prc-auc = 0.401766
Epoch 66
Validation prc-auc = 0.406077
Epoch 67
Validation prc-auc = 0.380672
Epoch 68
Validation prc-auc = 0.334422
Epoch 69
Loss = 8.2875e-02, PNorm = 79.4751, GNorm = 1.0319, lr_0 = 8.9978e-04
Validation prc-auc = 0.407743
Epoch 70
Validation prc-auc = 0.325570
Epoch 71
Validation prc-auc = 0.335969
Epoch 72
Validation prc-auc = 0.414166
Epoch 73
Validation prc-auc = 0.385079
Epoch 74
Loss = 2.5909e-02, PNorm = 79.8288, GNorm = 0.7194, lr_0 = 8.9209e-04
Validation prc-auc = 0.394071
Epoch 75
Validation prc-auc = 0.399683
Epoch 76
Validation prc-auc = 0.408950
Epoch 77
Validation prc-auc = 0.390995
Epoch 78
Validation prc-auc = 0.367230
Epoch 79
Loss = 7.1733e-02, PNorm = 80.1541, GNorm = 0.2979, lr_0 = 8.8447e-04
Validation prc-auc = 0.412997
Epoch 80
Validation prc-auc = 0.345437
Epoch 81
Validation prc-auc = 0.360783
Epoch 82
Validation prc-auc = 0.401123
Epoch 83
Validation prc-auc = 0.399866
Epoch 84
Loss = 4.6372e-02, PNorm = 80.4229, GNorm = 0.4431, lr_0 = 8.7691e-04
Validation prc-auc = 0.376092
Epoch 85
Validation prc-auc = 0.359477
Epoch 86
Validation prc-auc = 0.357682
Epoch 87
Validation prc-auc = 0.289399
Epoch 88
Validation prc-auc = 0.268387
Epoch 89
Loss = 2.3936e-02, PNorm = 80.6680, GNorm = 0.2091, lr_0 = 8.6941e-04
Validation prc-auc = 0.286808
Epoch 90
Validation prc-auc = 0.292786
Epoch 91
Validation prc-auc = 0.328152
Epoch 92
Validation prc-auc = 0.386149
Epoch 93
Validation prc-auc = 0.384620
Epoch 94
Loss = 3.9913e-03, PNorm = 80.8369, GNorm = 0.0406, lr_0 = 8.6198e-04
Validation prc-auc = 0.392214
Epoch 95
Validation prc-auc = 0.377076
Epoch 96
Validation prc-auc = 0.392787
Epoch 97
Validation prc-auc = 0.398286
Epoch 98
Validation prc-auc = 0.394992
Epoch 99
Loss = 2.9166e-02, PNorm = 80.9712, GNorm = 1.0857, lr_0 = 8.5461e-04
Validation prc-auc = 0.395343
Epoch 100
Validation prc-auc = 0.394205
Epoch 101
Validation prc-auc = 0.392595
Epoch 102
Validation prc-auc = 0.385701
Epoch 103
Validation prc-auc = 0.360159
Epoch 104
Loss = 2.0908e-03, PNorm = 81.1112, GNorm = 0.0405, lr_0 = 8.4730e-04
Validation prc-auc = 0.337015
Epoch 105
Validation prc-auc = 0.349535
Epoch 106
Validation prc-auc = 0.381243
Epoch 107
Validation prc-auc = 0.393511
Epoch 108
Validation prc-auc = 0.392572
Epoch 109
Loss = 3.1532e-03, PNorm = 81.2405, GNorm = 0.0471, lr_0 = 8.4006e-04
Validation prc-auc = 0.391626
Epoch 110
Validation prc-auc = 0.393910
Epoch 111
Validation prc-auc = 0.393146
Epoch 112
Validation prc-auc = 0.392762
Epoch 113
Validation prc-auc = 0.391945
Epoch 114
Loss = 4.1732e-03, PNorm = 81.3414, GNorm = 0.1857, lr_0 = 8.3288e-04
Validation prc-auc = 0.390825
Epoch 115
Validation prc-auc = 0.391080
Epoch 116
Validation prc-auc = 0.392288
Epoch 117
Validation prc-auc = 0.393455
Epoch 118
Validation prc-auc = 0.393379
Epoch 119
Loss = 5.6150e-04, PNorm = 81.3999, GNorm = 0.0175, lr_0 = 8.2576e-04
Validation prc-auc = 0.393386
Epoch 120
Validation prc-auc = 0.393092
Epoch 121
Validation prc-auc = 0.392919
Epoch 122
Validation prc-auc = 0.394148
Epoch 123
Validation prc-auc = 0.393793
Epoch 124
Loss = 4.8007e-03, PNorm = 81.4405, GNorm = 0.0847, lr_0 = 8.1870e-04
Validation prc-auc = 0.394447
Epoch 125
Validation prc-auc = 0.394649
Epoch 126
Validation prc-auc = 0.380398
Epoch 127
Validation prc-auc = 0.366668
Epoch 128
Validation prc-auc = 0.374248
Epoch 129
Loss = 2.9142e-03, PNorm = 81.4935, GNorm = 0.1550, lr_0 = 8.1170e-04
Validation prc-auc = 0.382066
Epoch 130
Validation prc-auc = 0.377772
Epoch 131
Validation prc-auc = 0.381456
Epoch 132
Validation prc-auc = 0.387318
Epoch 133
Validation prc-auc = 0.370783
Epoch 134
Loss = 3.0120e-04, PNorm = 81.5483, GNorm = 0.0102, lr_0 = 8.0476e-04
Validation prc-auc = 0.370528
Epoch 135
Validation prc-auc = 0.360617
Epoch 136
Validation prc-auc = 0.370062
Epoch 137
Validation prc-auc = 0.392916
Epoch 138
Validation prc-auc = 0.393654
Epoch 139
Loss = 3.2917e-03, PNorm = 81.5864, GNorm = 0.1615, lr_0 = 7.9788e-04
Validation prc-auc = 0.394157
Epoch 140
Validation prc-auc = 0.393834
Epoch 141
Validation prc-auc = 0.379504
Epoch 142
Validation prc-auc = 0.356622
Epoch 143
Validation prc-auc = 0.330247
Epoch 144
Loss = 7.6470e-04, PNorm = 81.6408, GNorm = 0.0118, lr_0 = 7.9106e-04
Validation prc-auc = 0.331123
Epoch 145
Validation prc-auc = 0.374143
Epoch 146
Validation prc-auc = 0.384842
Epoch 147
Validation prc-auc = 0.375594
Epoch 148
Validation prc-auc = 0.354453
Epoch 149
Loss = 6.0517e-04, PNorm = 81.7083, GNorm = 0.0105, lr_0 = 7.8430e-04
Validation prc-auc = 0.338080
Epoch 150
Validation prc-auc = 0.338604
Epoch 151
Validation prc-auc = 0.352490
Epoch 152
Validation prc-auc = 0.362504
Epoch 153
Validation prc-auc = 0.379103
Epoch 154
Loss = 1.0400e-03, PNorm = 81.7647, GNorm = 0.0493, lr_0 = 7.7759e-04
Validation prc-auc = 0.378827
Epoch 155
Validation prc-auc = 0.379297
Epoch 156
Validation prc-auc = 0.379985
Epoch 157
Validation prc-auc = 0.378914
Epoch 158
Validation prc-auc = 0.378304
Epoch 159
Loss = 6.6351e-04, PNorm = 81.7997, GNorm = 0.0867, lr_0 = 7.7095e-04
Validation prc-auc = 0.392720
Epoch 160
Validation prc-auc = 0.392722
Epoch 161
Validation prc-auc = 0.394256
Epoch 162
Validation prc-auc = 0.396418
Epoch 163
Validation prc-auc = 0.399493
Epoch 164
Loss = 2.5171e-03, PNorm = 81.8491, GNorm = 0.0216, lr_0 = 7.6436e-04
Validation prc-auc = 0.402096
Epoch 165
Validation prc-auc = 0.404532
Epoch 166
Validation prc-auc = 0.397914
Epoch 167
Validation prc-auc = 0.390584
Epoch 168
Validation prc-auc = 0.388439
Epoch 169
Loss = 9.2533e-04, PNorm = 81.8952, GNorm = 0.0041, lr_0 = 7.5782e-04
Validation prc-auc = 0.395467
Epoch 170
Validation prc-auc = 0.395472
Epoch 171
Validation prc-auc = 0.396183
Epoch 172
Validation prc-auc = 0.396185
Epoch 173
Validation prc-auc = 0.395248
Epoch 174
Loss = 8.6513e-04, PNorm = 81.9205, GNorm = 0.0022, lr_0 = 7.5134e-04
Validation prc-auc = 0.402271
Epoch 175
Validation prc-auc = 0.402592
Epoch 176
Validation prc-auc = 0.402844
Epoch 177
Validation prc-auc = 0.403095
Epoch 178
Validation prc-auc = 0.405157
Epoch 179
Loss = 1.1685e-03, PNorm = 81.9458, GNorm = 0.0973, lr_0 = 7.4492e-04
Validation prc-auc = 0.402531
Epoch 180
Validation prc-auc = 0.399196
Epoch 181
Validation prc-auc = 0.398149
Epoch 182
Validation prc-auc = 0.397341
Epoch 183
Validation prc-auc = 0.389955
Epoch 184
Loss = 1.1338e-02, PNorm = 82.0050, GNorm = 0.9364, lr_0 = 7.3855e-04
Validation prc-auc = 0.388646
Epoch 185
Validation prc-auc = 0.394909
Epoch 186
Validation prc-auc = 0.395336
Epoch 187
Validation prc-auc = 0.396529
Epoch 188
Validation prc-auc = 0.404429
Epoch 189
Loss = 4.5207e-04, PNorm = 82.0933, GNorm = 0.0063, lr_0 = 7.3224e-04
Validation prc-auc = 0.409239
Epoch 190
Validation prc-auc = 0.403636
Epoch 191
Validation prc-auc = 0.379989
Epoch 192
Validation prc-auc = 0.370293
Epoch 193
Validation prc-auc = 0.371007
Epoch 194
Loss = 6.4212e-04, PNorm = 82.1637, GNorm = 0.0309, lr_0 = 7.2598e-04
Validation prc-auc = 0.372266
Epoch 195
Validation prc-auc = 0.383680
Epoch 196
Validation prc-auc = 0.417187
Epoch 197
Validation prc-auc = 0.417216
Epoch 198
Validation prc-auc = 0.414886
Epoch 199
Loss = 6.7636e-04, PNorm = 82.2144, GNorm = 0.0502, lr_0 = 7.1977e-04
Validation prc-auc = 0.392698
Epoch 200
Validation prc-auc = 0.401130
Epoch 201
Validation prc-auc = 0.402479
Epoch 202
Validation prc-auc = 0.414250
Epoch 203
Validation prc-auc = 0.413576
Epoch 204
Loss = 1.3064e-02, PNorm = 82.3616, GNorm = 0.6583, lr_0 = 7.1362e-04
Validation prc-auc = 0.334659
Epoch 205
Validation prc-auc = 0.299923
Epoch 206
Validation prc-auc = 0.353661
Epoch 207
Validation prc-auc = 0.429878
Epoch 208
Validation prc-auc = 0.431233
Epoch 209
Loss = 3.3815e-03, PNorm = 82.5527, GNorm = 0.0267, lr_0 = 7.0752e-04
Validation prc-auc = 0.478740
Epoch 210
Validation prc-auc = 0.468733
Epoch 211
Validation prc-auc = 0.453436
Epoch 212
Validation prc-auc = 0.457731
Epoch 213
Validation prc-auc = 0.413803
Epoch 214
Loss = 4.9681e-03, PNorm = 82.8023, GNorm = 0.2542, lr_0 = 7.0147e-04
Validation prc-auc = 0.392495
Epoch 215
Validation prc-auc = 0.362161
Epoch 216
Validation prc-auc = 0.406569
Epoch 217
Validation prc-auc = 0.408069
Epoch 218
Validation prc-auc = 0.417422
Epoch 219
Loss = 1.7810e-03, PNorm = 82.9726, GNorm = 0.0836, lr_0 = 6.9548e-04
Validation prc-auc = 0.411263
Epoch 220
Validation prc-auc = 0.405093
Epoch 221
Validation prc-auc = 0.453757
Epoch 222
Validation prc-auc = 0.454275
Epoch 223
Validation prc-auc = 0.415464
Epoch 224
Loss = 5.4495e-03, PNorm = 83.1227, GNorm = 0.2693, lr_0 = 6.8953e-04
Validation prc-auc = 0.414588
Epoch 225
Validation prc-auc = 0.412749
Epoch 226
Validation prc-auc = 0.405412
Epoch 227
Validation prc-auc = 0.404446
Epoch 228
Validation prc-auc = 0.387345
Epoch 229
Loss = 2.1627e-03, PNorm = 83.2312, GNorm = 0.0299, lr_0 = 6.8364e-04
Validation prc-auc = 0.386805
Epoch 230
Validation prc-auc = 0.384397
Epoch 231
Validation prc-auc = 0.396474
Epoch 232
Validation prc-auc = 0.405620
Epoch 233
Validation prc-auc = 0.465784
Epoch 234
Loss = 2.3797e-03, PNorm = 83.2984, GNorm = 0.0827, lr_0 = 6.7779e-04
Validation prc-auc = 0.458987
Epoch 235
Validation prc-auc = 0.458815
Epoch 236
Validation prc-auc = 0.475465
Epoch 237
Validation prc-auc = 0.455585
Epoch 238
Validation prc-auc = 0.454217
Epoch 239
Loss = 4.3409e-04, PNorm = 83.3456, GNorm = 0.0085, lr_0 = 6.7200e-04
Validation prc-auc = 0.443731
Epoch 240
Validation prc-auc = 0.442257
Epoch 241
Validation prc-auc = 0.377548
Epoch 242
Validation prc-auc = 0.390045
Epoch 243
Validation prc-auc = 0.399378
Epoch 244
Loss = 1.3355e-03, PNorm = 83.3837, GNorm = 0.0475, lr_0 = 6.6625e-04
Validation prc-auc = 0.407102
Epoch 245
Validation prc-auc = 0.406483
Epoch 246
Validation prc-auc = 0.406062
Epoch 247
Validation prc-auc = 0.389319
Epoch 248
Validation prc-auc = 0.397504
Epoch 249
Loss = 2.6316e-04, PNorm = 83.4125, GNorm = 0.0091, lr_0 = 6.6056e-04
Validation prc-auc = 0.404826
Epoch 250
Validation prc-auc = 0.404826
Epoch 251
Validation prc-auc = 0.405435
Epoch 252
Validation prc-auc = 0.411855
Epoch 253
Validation prc-auc = 0.411591
Epoch 254
Loss = 1.6158e-04, PNorm = 83.4330, GNorm = 0.0061, lr_0 = 6.5491e-04
Validation prc-auc = 0.409680
Epoch 255
Validation prc-auc = 0.409865
Epoch 256
Validation prc-auc = 0.410068
Epoch 257
Validation prc-auc = 0.410068
Epoch 258
Validation prc-auc = 0.409953
Epoch 259
Loss = 1.4001e-04, PNorm = 83.4452, GNorm = 0.0035, lr_0 = 6.4931e-04
Validation prc-auc = 0.410038
Epoch 260
Validation prc-auc = 0.409239
Epoch 261
Validation prc-auc = 0.409127
Epoch 262
Validation prc-auc = 0.409127
Epoch 263
Validation prc-auc = 0.408600
Epoch 264
Loss = 1.0392e-04, PNorm = 83.4526, GNorm = 0.0022, lr_0 = 6.4376e-04
Validation prc-auc = 0.408600
Epoch 265
Validation prc-auc = 0.407767
Epoch 266
Validation prc-auc = 0.407682
Epoch 267
Validation prc-auc = 0.407682
Epoch 268
Validation prc-auc = 0.407682
Epoch 269
Loss = 2.2448e-04, PNorm = 83.4579, GNorm = 0.0012, lr_0 = 6.3826e-04
Validation prc-auc = 0.407757
Epoch 270
Validation prc-auc = 0.407757
Epoch 271
Validation prc-auc = 0.407072
Epoch 272
Validation prc-auc = 0.407267
Epoch 273
Validation prc-auc = 0.408708
Epoch 274
Loss = 9.1648e-05, PNorm = 83.4630, GNorm = 0.0011, lr_0 = 6.3280e-04
Validation prc-auc = 0.408617
Epoch 275
Validation prc-auc = 0.401868
Epoch 276
Validation prc-auc = 0.401779
Epoch 277
Validation prc-auc = 0.401779
Epoch 278
Validation prc-auc = 0.401779
Epoch 279
Loss = 6.7534e-05, PNorm = 83.4668, GNorm = 0.0014, lr_0 = 6.2739e-04
Validation prc-auc = 0.401981
Epoch 280
Validation prc-auc = 0.401981
Epoch 281
Validation prc-auc = 0.401981
Epoch 282
Validation prc-auc = 0.401156
Epoch 283
Validation prc-auc = 0.401156
Epoch 284
Loss = 6.8716e-05, PNorm = 83.4700, GNorm = 0.0017, lr_0 = 6.2203e-04
Validation prc-auc = 0.400680
Epoch 285
Validation prc-auc = 0.400570
Epoch 286
Validation prc-auc = 0.400570
Epoch 287
Validation prc-auc = 0.400570
Epoch 288
Validation prc-auc = 0.400464
Epoch 289
Loss = 7.8312e-05, PNorm = 83.4728, GNorm = 0.0036, lr_0 = 6.1671e-04
Validation prc-auc = 0.400464
Epoch 290
Validation prc-auc = 0.400464
Epoch 291
Validation prc-auc = 0.400464
Epoch 292
Validation prc-auc = 0.400464
Epoch 293
Validation prc-auc = 0.400464
Epoch 294
Loss = 7.2012e-05, PNorm = 83.4755, GNorm = 0.0011, lr_0 = 6.1144e-04
Validation prc-auc = 0.400464
Epoch 295
Validation prc-auc = 0.400464
Epoch 296
Validation prc-auc = 0.400464
Epoch 297
Validation prc-auc = 0.400681
Epoch 298
Validation prc-auc = 0.400681
Epoch 299
Loss = 7.5270e-05, PNorm = 83.4779, GNorm = 0.0011, lr_0 = 6.0621e-04
Validation prc-auc = 0.400681
Model 0 best validation prc-auc = 0.567249 on epoch 27
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.499300
Ensemble test prc-auc = 0.499300
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.395738
Epoch 1
Validation prc-auc = 0.192725
Epoch 2
Validation prc-auc = 0.415757
Epoch 3
Validation prc-auc = 0.349091
Epoch 4
Loss = 6.7168e-01, PNorm = 73.7895, GNorm = 0.4085, lr_0 = 6.5000e-04
Validation prc-auc = 0.461877
Epoch 5
Validation prc-auc = 0.438570
Epoch 6
Validation prc-auc = 0.321699
Epoch 7
Validation prc-auc = 0.131076
Epoch 8
Validation prc-auc = 0.446433
Epoch 9
Loss = 7.1861e-01, PNorm = 74.0702, GNorm = 1.2508, lr_0 = 9.9743e-04
Validation prc-auc = 0.428600
Epoch 10
Validation prc-auc = 0.400533
Epoch 11
Validation prc-auc = 0.384605
Epoch 12
Validation prc-auc = 0.391535
Epoch 13
Validation prc-auc = 0.393789
Epoch 14
Loss = 5.5090e-01, PNorm = 74.4702, GNorm = 0.6104, lr_0 = 9.8890e-04
Validation prc-auc = 0.395843
Epoch 15
Validation prc-auc = 0.428791
Epoch 16
Validation prc-auc = 0.470266
Epoch 17
Validation prc-auc = 0.438727
Epoch 18
Validation prc-auc = 0.468174
Epoch 19
Loss = 4.7281e-01, PNorm = 74.8610, GNorm = 0.4490, lr_0 = 9.8045e-04
Validation prc-auc = 0.482784
Epoch 20
Validation prc-auc = 0.528056
Epoch 21
Validation prc-auc = 0.533654
Epoch 22
Validation prc-auc = 0.491952
Epoch 23
Validation prc-auc = 0.520014
Epoch 24
Loss = 4.0420e-01, PNorm = 75.2640, GNorm = 1.3170, lr_0 = 9.7207e-04
Validation prc-auc = 0.538161
Epoch 25
Validation prc-auc = 0.540533
Epoch 26
Validation prc-auc = 0.521850
Epoch 27
Validation prc-auc = 0.530112
Epoch 28
Validation prc-auc = 0.543579
Epoch 29
Loss = 2.9023e-01, PNorm = 75.6857, GNorm = 0.5208, lr_0 = 9.6376e-04
Validation prc-auc = 0.539200
Epoch 30
Validation prc-auc = 0.517582
Epoch 31
Validation prc-auc = 0.527662
Epoch 32
Validation prc-auc = 0.522459
Epoch 33
Validation prc-auc = 0.516880
Epoch 34
Loss = 3.4020e-01, PNorm = 76.0932, GNorm = 0.8524, lr_0 = 9.5552e-04
Validation prc-auc = 0.524356
Epoch 35
Validation prc-auc = 0.535882
Epoch 36
Validation prc-auc = 0.532826
Epoch 37
Validation prc-auc = 0.524003
Epoch 38
Validation prc-auc = 0.520204
Epoch 39
Loss = 2.6713e-01, PNorm = 76.5104, GNorm = 3.0011, lr_0 = 9.4735e-04
Validation prc-auc = 0.503601
Epoch 40
Validation prc-auc = 0.502896
Epoch 41
Validation prc-auc = 0.481262
Epoch 42
Validation prc-auc = 0.499485
Epoch 43
Validation prc-auc = 0.505154
Epoch 44
Loss = 2.3314e-01, PNorm = 76.9359, GNorm = 3.2434, lr_0 = 9.3925e-04
Validation prc-auc = 0.489817
Epoch 45
Validation prc-auc = 0.446579
Epoch 46
Validation prc-auc = 0.446642
Epoch 47
Validation prc-auc = 0.481233
Epoch 48
Validation prc-auc = 0.451246
Epoch 49
Loss = 1.3641e-01, PNorm = 77.3581, GNorm = 0.5056, lr_0 = 9.3122e-04
Validation prc-auc = 0.445119
Epoch 50
Validation prc-auc = 0.432012
Epoch 51
Validation prc-auc = 0.392643
Epoch 52
Validation prc-auc = 0.464783
Epoch 53
Validation prc-auc = 0.389544
Epoch 54
Loss = 1.3664e-01, PNorm = 77.7403, GNorm = 3.3587, lr_0 = 9.2326e-04
Validation prc-auc = 0.447265
Epoch 55
Validation prc-auc = 0.453243
Epoch 56
Validation prc-auc = 0.442416
Epoch 57
Validation prc-auc = 0.467621
Epoch 58
Validation prc-auc = 0.466405
Epoch 59
Loss = 8.5001e-02, PNorm = 78.1355, GNorm = 0.7254, lr_0 = 9.1537e-04
Validation prc-auc = 0.388375
Epoch 60
Validation prc-auc = 0.427372
Epoch 61
Validation prc-auc = 0.429398
Epoch 62
Validation prc-auc = 0.418083
Epoch 63
Validation prc-auc = 0.372635
Epoch 64
Loss = 6.5675e-02, PNorm = 78.4948, GNorm = 0.6051, lr_0 = 9.0754e-04
Validation prc-auc = 0.372077
Epoch 65
Validation prc-auc = 0.441347
Epoch 66
Validation prc-auc = 0.440014
Epoch 67
Validation prc-auc = 0.390566
Epoch 68
Validation prc-auc = 0.406118
Epoch 69
Loss = 7.6430e-02, PNorm = 78.8064, GNorm = 0.5279, lr_0 = 8.9978e-04
Validation prc-auc = 0.369896
Epoch 70
Validation prc-auc = 0.368245
Epoch 71
Validation prc-auc = 0.438824
Epoch 72
Validation prc-auc = 0.470509
Epoch 73
Validation prc-auc = 0.466018
Epoch 74
Loss = 4.7372e-02, PNorm = 79.1242, GNorm = 0.7549, lr_0 = 8.9209e-04
Validation prc-auc = 0.412699
Epoch 75
Validation prc-auc = 0.407716
Epoch 76
Validation prc-auc = 0.399837
Epoch 77
Validation prc-auc = 0.368571
Epoch 78
Validation prc-auc = 0.412164
Epoch 79
Loss = 1.3429e-01, PNorm = 79.4865, GNorm = 2.1199, lr_0 = 8.8447e-04
Validation prc-auc = 0.406736
Epoch 80
Validation prc-auc = 0.386881
Epoch 81
Validation prc-auc = 0.444447
Epoch 82
Validation prc-auc = 0.456784
Epoch 83
Validation prc-auc = 0.407978
Epoch 84
Loss = 1.5392e-02, PNorm = 79.8168, GNorm = 0.1908, lr_0 = 8.7691e-04
Validation prc-auc = 0.408717
Epoch 85
Validation prc-auc = 0.405685
Epoch 86
Validation prc-auc = 0.406839
Epoch 87
Validation prc-auc = 0.448461
Epoch 88
Validation prc-auc = 0.449641
Epoch 89
Loss = 1.4712e-02, PNorm = 80.0681, GNorm = 0.2152, lr_0 = 8.6941e-04
Validation prc-auc = 0.440203
Epoch 90
Validation prc-auc = 0.429899
Epoch 91
Validation prc-auc = 0.416414
Epoch 92
Validation prc-auc = 0.379733
Epoch 93
Validation prc-auc = 0.427929
Epoch 94
Loss = 5.0168e-02, PNorm = 80.2501, GNorm = 1.5868, lr_0 = 8.6198e-04
Validation prc-auc = 0.378695
Epoch 95
Validation prc-auc = 0.385719
Epoch 96
Validation prc-auc = 0.389227
Epoch 97
Validation prc-auc = 0.391779
Epoch 98
Validation prc-auc = 0.388378
Epoch 99
Loss = 3.4195e-02, PNorm = 80.4227, GNorm = 0.1829, lr_0 = 8.5461e-04
Validation prc-auc = 0.375535
Epoch 100
Validation prc-auc = 0.368772
Epoch 101
Validation prc-auc = 0.357021
Epoch 102
Validation prc-auc = 0.345668
Epoch 103
Validation prc-auc = 0.395154
Epoch 104
Loss = 1.3387e-02, PNorm = 80.5755, GNorm = 0.4315, lr_0 = 8.4730e-04
Validation prc-auc = 0.415574
Epoch 105
Validation prc-auc = 0.395024
Epoch 106
Validation prc-auc = 0.441342
Epoch 107
Validation prc-auc = 0.401971
Epoch 108
Validation prc-auc = 0.390249
Epoch 109
Loss = 2.6211e-02, PNorm = 80.8052, GNorm = 0.5347, lr_0 = 8.4006e-04
Validation prc-auc = 0.392339
Epoch 110
Validation prc-auc = 0.411237
Epoch 111
Validation prc-auc = 0.419803
Epoch 112
Validation prc-auc = 0.414520
Epoch 113
Validation prc-auc = 0.365493
Epoch 114
Loss = 6.7091e-02, PNorm = 81.0336, GNorm = 0.6354, lr_0 = 8.3288e-04
Validation prc-auc = 0.403980
Epoch 115
Validation prc-auc = 0.318690
Epoch 116
Validation prc-auc = 0.311519
Epoch 117
Validation prc-auc = 0.333750
Epoch 118
Validation prc-auc = 0.387292
Epoch 119
Loss = 1.9745e-02, PNorm = 81.2193, GNorm = 0.5719, lr_0 = 8.2576e-04
Validation prc-auc = 0.385140
Epoch 120
Validation prc-auc = 0.392892
Epoch 121
Validation prc-auc = 0.394733
Epoch 122
Validation prc-auc = 0.390481
Epoch 123
Validation prc-auc = 0.386575
Epoch 124
Loss = 4.8117e-03, PNorm = 81.3839, GNorm = 0.1729, lr_0 = 8.1870e-04
Validation prc-auc = 0.388771
Epoch 125
Validation prc-auc = 0.399615
Epoch 126
Validation prc-auc = 0.398724
Epoch 127
Validation prc-auc = 0.395233
Epoch 128
Validation prc-auc = 0.394075
Epoch 129
Loss = 2.6898e-03, PNorm = 81.4818, GNorm = 0.1697, lr_0 = 8.1170e-04
Validation prc-auc = 0.385849
Epoch 130
Validation prc-auc = 0.385158
Epoch 131
Validation prc-auc = 0.384487
Epoch 132
Validation prc-auc = 0.434613
Epoch 133
Validation prc-auc = 0.434672
Epoch 134
Loss = 9.6068e-04, PNorm = 81.5496, GNorm = 0.0200, lr_0 = 8.0476e-04
Validation prc-auc = 0.461550
Epoch 135
Validation prc-auc = 0.461754
Epoch 136
Validation prc-auc = 0.461186
Epoch 137
Validation prc-auc = 0.461176
Epoch 138
Validation prc-auc = 0.461526
Epoch 139
Loss = 1.0532e-02, PNorm = 81.5913, GNorm = 0.8577, lr_0 = 7.9788e-04
Validation prc-auc = 0.468693
Epoch 140
Validation prc-auc = 0.462911
Epoch 141
Validation prc-auc = 0.470932
Epoch 142
Validation prc-auc = 0.391246
Epoch 143
Validation prc-auc = 0.393126
Epoch 144
Loss = 3.6599e-04, PNorm = 81.6471, GNorm = 0.0103, lr_0 = 7.9106e-04
Validation prc-auc = 0.396752
Epoch 145
Validation prc-auc = 0.395496
Epoch 146
Validation prc-auc = 0.381024
Epoch 147
Validation prc-auc = 0.378845
Epoch 148
Validation prc-auc = 0.388887
Epoch 149
Loss = 3.5075e-02, PNorm = 81.7113, GNorm = 0.0142, lr_0 = 7.8430e-04
Validation prc-auc = 0.390283
Epoch 150
Validation prc-auc = 0.386029
Epoch 151
Validation prc-auc = 0.435132
Epoch 152
Validation prc-auc = 0.430169
Epoch 153
Validation prc-auc = 0.411463
Epoch 154
Loss = 2.5973e-02, PNorm = 81.8082, GNorm = 2.3126, lr_0 = 7.7759e-04
Validation prc-auc = 0.370759
Epoch 155
Validation prc-auc = 0.382248
Epoch 156
Validation prc-auc = 0.389098
Epoch 157
Validation prc-auc = 0.397152
Epoch 158
Validation prc-auc = 0.400332
Epoch 159
Loss = 3.6041e-02, PNorm = 81.9228, GNorm = 0.7792, lr_0 = 7.7095e-04
Validation prc-auc = 0.392812
Epoch 160
Validation prc-auc = 0.378895
Epoch 161
Validation prc-auc = 0.368670
Epoch 162
Validation prc-auc = 0.330232
Epoch 163
Validation prc-auc = 0.368133
Epoch 164
Loss = 3.4077e-03, PNorm = 82.0513, GNorm = 0.2586, lr_0 = 7.6436e-04
Validation prc-auc = 0.376803
Epoch 165
Validation prc-auc = 0.376331
Epoch 166
Validation prc-auc = 0.380715
Epoch 167
Validation prc-auc = 0.379993
Epoch 168
Validation prc-auc = 0.377484
Epoch 169
Loss = 4.4878e-03, PNorm = 82.1611, GNorm = 0.0841, lr_0 = 7.5782e-04
Validation prc-auc = 0.377001
Epoch 170
Validation prc-auc = 0.377316
Epoch 171
Validation prc-auc = 0.376026
Epoch 172
Validation prc-auc = 0.378701
Epoch 173
Validation prc-auc = 0.379362
Epoch 174
Loss = 6.2231e-04, PNorm = 82.2418, GNorm = 0.0156, lr_0 = 7.5134e-04
Validation prc-auc = 0.388185
Epoch 175
Validation prc-auc = 0.382593
Epoch 176
Validation prc-auc = 0.372886
Epoch 177
Validation prc-auc = 0.372203
Epoch 178
Validation prc-auc = 0.368380
Epoch 179
Loss = 3.3432e-03, PNorm = 82.3040, GNorm = 0.0784, lr_0 = 7.4492e-04
Validation prc-auc = 0.355194
Epoch 180
Validation prc-auc = 0.407701
Epoch 181
Validation prc-auc = 0.406304
Epoch 182
Validation prc-auc = 0.406773
Epoch 183
Validation prc-auc = 0.406653
Epoch 184
Loss = 5.2778e-04, PNorm = 82.3422, GNorm = 0.0032, lr_0 = 7.3855e-04
Validation prc-auc = 0.406640
Epoch 185
Validation prc-auc = 0.406893
Epoch 186
Validation prc-auc = 0.407704
Epoch 187
Validation prc-auc = 0.413458
Epoch 188
Validation prc-auc = 0.414799
Epoch 189
Loss = 6.5285e-04, PNorm = 82.3635, GNorm = 0.0481, lr_0 = 7.3224e-04
Validation prc-auc = 0.370740
Epoch 190
Validation prc-auc = 0.442901
Epoch 191
Validation prc-auc = 0.433052
Epoch 192
Validation prc-auc = 0.459182
Epoch 193
Validation prc-auc = 0.387858
Epoch 194
Loss = 1.9750e-03, PNorm = 82.3992, GNorm = 0.1659, lr_0 = 7.2598e-04
Validation prc-auc = 0.381531
Epoch 195
Validation prc-auc = 0.388462
Epoch 196
Validation prc-auc = 0.376122
Epoch 197
Validation prc-auc = 0.375010
Epoch 198
Validation prc-auc = 0.471544
Epoch 199
Loss = 9.5686e-02, PNorm = 82.5037, GNorm = 5.7535, lr_0 = 7.1977e-04
Validation prc-auc = 0.403208
Epoch 200
Validation prc-auc = 0.408707
Epoch 201
Validation prc-auc = 0.405258
Epoch 202
Validation prc-auc = 0.404602
Epoch 203
Validation prc-auc = 0.367908
Epoch 204
Loss = 1.5215e-02, PNorm = 82.7810, GNorm = 0.1117, lr_0 = 7.1362e-04
Validation prc-auc = 0.341298
Epoch 205
Validation prc-auc = 0.322312
Epoch 206
Validation prc-auc = 0.302367
Epoch 207
Validation prc-auc = 0.286895
Epoch 208
Validation prc-auc = 0.276654
Epoch 209
Loss = 1.7756e-02, PNorm = 83.0638, GNorm = 0.1393, lr_0 = 7.0752e-04
Validation prc-auc = 0.294957
Epoch 210
Validation prc-auc = 0.303023
Epoch 211
Validation prc-auc = 0.306064
Epoch 212
Validation prc-auc = 0.357011
Epoch 213
Validation prc-auc = 0.370779
Epoch 214
Loss = 5.9008e-03, PNorm = 83.2577, GNorm = 0.1151, lr_0 = 7.0147e-04
Validation prc-auc = 0.365477
Epoch 215
Validation prc-auc = 0.357604
Epoch 216
Validation prc-auc = 0.352875
Epoch 217
Validation prc-auc = 0.360403
Epoch 218
Validation prc-auc = 0.375433
Epoch 219
Loss = 3.8994e-03, PNorm = 83.3887, GNorm = 0.3579, lr_0 = 6.9548e-04
Validation prc-auc = 0.374961
Epoch 220
Validation prc-auc = 0.368786
Epoch 221
Validation prc-auc = 0.359794
Epoch 222
Validation prc-auc = 0.360047
Epoch 223
Validation prc-auc = 0.359926
Epoch 224
Loss = 1.7928e-03, PNorm = 83.4836, GNorm = 0.0744, lr_0 = 6.8953e-04
Validation prc-auc = 0.340176
Epoch 225
Validation prc-auc = 0.340784
Epoch 226
Validation prc-auc = 0.334741
Epoch 227
Validation prc-auc = 0.334548
Epoch 228
Validation prc-auc = 0.334745
Epoch 229
Loss = 9.3621e-04, PNorm = 83.5421, GNorm = 0.0687, lr_0 = 6.8364e-04
Validation prc-auc = 0.340912
Epoch 230
Validation prc-auc = 0.341248
Epoch 231
Validation prc-auc = 0.351128
Epoch 232
Validation prc-auc = 0.371670
Epoch 233
Validation prc-auc = 0.366250
Epoch 234
Loss = 2.3833e-03, PNorm = 83.5806, GNorm = 0.1055, lr_0 = 6.7779e-04
Validation prc-auc = 0.370053
Epoch 235
Validation prc-auc = 0.371422
Epoch 236
Validation prc-auc = 0.332489
Epoch 237
Validation prc-auc = 0.335513
Epoch 238
Validation prc-auc = 0.333075
Epoch 239
Loss = 9.2027e-03, PNorm = 83.6297, GNorm = 0.5222, lr_0 = 6.7200e-04
Validation prc-auc = 0.332924
Epoch 240
Validation prc-auc = 0.314975
Epoch 241
Validation prc-auc = 0.315968
Epoch 242
Validation prc-auc = 0.315890
Epoch 243
Validation prc-auc = 0.315547
Epoch 244
Loss = 1.2140e-03, PNorm = 83.6811, GNorm = 0.0440, lr_0 = 6.6625e-04
Validation prc-auc = 0.315420
Epoch 245
Validation prc-auc = 0.315077
Epoch 246
Validation prc-auc = 0.315232
Epoch 247
Validation prc-auc = 0.308576
Epoch 248
Validation prc-auc = 0.308309
Epoch 249
Loss = 4.6623e-04, PNorm = 83.7134, GNorm = 0.0106, lr_0 = 6.6056e-04
Validation prc-auc = 0.308145
Epoch 250
Validation prc-auc = 0.307669
Epoch 251
Validation prc-auc = 0.300869
Epoch 252
Validation prc-auc = 0.300641
Epoch 253
Validation prc-auc = 0.300353
Epoch 254
Loss = 1.4722e-04, PNorm = 83.7320, GNorm = 0.0027, lr_0 = 6.5491e-04
Validation prc-auc = 0.300424
Epoch 255
Validation prc-auc = 0.300424
Epoch 256
Validation prc-auc = 0.300497
Epoch 257
Validation prc-auc = 0.300497
Epoch 258
Validation prc-auc = 0.300455
Epoch 259
Loss = 1.5551e-04, PNorm = 83.7424, GNorm = 0.0021, lr_0 = 6.4931e-04
Validation prc-auc = 0.300529
Epoch 260
Validation prc-auc = 0.300738
Epoch 261
Validation prc-auc = 0.301251
Epoch 262
Validation prc-auc = 0.301251
Epoch 263
Validation prc-auc = 0.301125
Epoch 264
Loss = 2.0615e-04, PNorm = 83.7501, GNorm = 0.0056, lr_0 = 6.4376e-04
Validation prc-auc = 0.301125
Epoch 265
Validation prc-auc = 0.301198
Epoch 266
Validation prc-auc = 0.307865
Epoch 267
Validation prc-auc = 0.307865
Epoch 268
Validation prc-auc = 0.308012
Epoch 269
Loss = 1.6108e-04, PNorm = 83.7565, GNorm = 0.0063, lr_0 = 6.3826e-04
Validation prc-auc = 0.308012
Epoch 270
Validation prc-auc = 0.308012
Epoch 271
Validation prc-auc = 0.308101
Epoch 272
Validation prc-auc = 0.308012
Epoch 273
Validation prc-auc = 0.307935
Epoch 274
Loss = 1.0879e-04, PNorm = 83.7617, GNorm = 0.0014, lr_0 = 6.3280e-04
Validation prc-auc = 0.307935
Epoch 275
Validation prc-auc = 0.307935
Epoch 276
Validation prc-auc = 0.307860
Epoch 277
Validation prc-auc = 0.307985
Epoch 278
Validation prc-auc = 0.307728
Epoch 279
Loss = 8.5597e-05, PNorm = 83.7664, GNorm = 0.0020, lr_0 = 6.2739e-04
Validation prc-auc = 0.307728
Epoch 280
Validation prc-auc = 0.307728
Epoch 281
Validation prc-auc = 0.307801
Epoch 282
Validation prc-auc = 0.307623
Epoch 283
Validation prc-auc = 0.307623
Epoch 284
Loss = 1.0743e-04, PNorm = 83.7714, GNorm = 0.0032, lr_0 = 6.2203e-04
Validation prc-auc = 0.307497
Epoch 285
Validation prc-auc = 0.307497
Epoch 286
Validation prc-auc = 0.307563
Epoch 287
Validation prc-auc = 0.307720
Epoch 288
Validation prc-auc = 0.307720
Epoch 289
Loss = 6.5645e-05, PNorm = 83.7762, GNorm = 0.0015, lr_0 = 6.1671e-04
Validation prc-auc = 0.307646
Epoch 290
Validation prc-auc = 0.307646
Epoch 291
Validation prc-auc = 0.307646
Epoch 292
Validation prc-auc = 0.307646
Epoch 293
Validation prc-auc = 0.307646
Epoch 294
Loss = 1.2612e-04, PNorm = 83.7811, GNorm = 0.0020, lr_0 = 6.1144e-04
Validation prc-auc = 0.307647
Epoch 295
Validation prc-auc = 0.307565
Epoch 296
Validation prc-auc = 0.307326
Epoch 297
Validation prc-auc = 0.307402
Epoch 298
Validation prc-auc = 0.307402
Epoch 299
Loss = 8.0648e-05, PNorm = 83.7868, GNorm = 0.0026, lr_0 = 6.0621e-04
Validation prc-auc = 0.307231
Model 0 best validation prc-auc = 0.543579 on epoch 28
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.606647
Ensemble test prc-auc = 0.606647
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.0, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1700, bias=False)
        (W_h): Linear(in_features=1700, out_features=1700, bias=False)
        (W_o): Linear(in_features=1833, out_features=1700, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1700, out_features=1700, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1700, out_features=1, bias=True)
  )
)
Number of parameters = 9,151,101
Moving model to cuda
Epoch 0
Validation prc-auc = 0.250702
Epoch 1
Validation prc-auc = 0.125962
Epoch 2
Validation prc-auc = 0.220763
Epoch 3
Validation prc-auc = 0.287086
Epoch 4
Loss = 6.7467e-01, PNorm = 73.7848, GNorm = 0.2738, lr_0 = 6.5000e-04
Validation prc-auc = 0.287912
Epoch 5
Validation prc-auc = 0.359479
Epoch 6
Validation prc-auc = 0.383855
Epoch 7
Validation prc-auc = 0.347131
Epoch 8
Validation prc-auc = 0.322453
Epoch 9
Loss = 6.1278e-01, PNorm = 74.0620, GNorm = 0.5359, lr_0 = 9.9743e-04
Validation prc-auc = 0.206940
Epoch 10
Validation prc-auc = 0.378666
Epoch 11
Validation prc-auc = 0.502540
Epoch 12
Validation prc-auc = 0.483826
Epoch 13
Validation prc-auc = 0.456638
Epoch 14
Loss = 4.7352e-01, PNorm = 74.4666, GNorm = 0.4451, lr_0 = 9.8890e-04
Validation prc-auc = 0.411064
Epoch 15
Validation prc-auc = 0.481991
Epoch 16
Validation prc-auc = 0.516750
Epoch 17
Validation prc-auc = 0.508176
Epoch 18
Validation prc-auc = 0.492353
Epoch 19
Loss = 4.2090e-01, PNorm = 74.9197, GNorm = 0.8578, lr_0 = 9.8045e-04
Validation prc-auc = 0.527601
Epoch 20
Validation prc-auc = 0.531803
Epoch 21
Validation prc-auc = 0.532660
Epoch 22
Validation prc-auc = 0.523457
Epoch 23
Validation prc-auc = 0.543184
Epoch 24
Loss = 3.2913e-01, PNorm = 75.3796, GNorm = 1.3644, lr_0 = 9.7207e-04
Validation prc-auc = 0.535505
Epoch 25
Validation prc-auc = 0.525093
Epoch 26
Validation prc-auc = 0.532848
Epoch 27
Validation prc-auc = 0.489706
Epoch 28
Validation prc-auc = 0.522038
Epoch 29
Loss = 3.2715e-01, PNorm = 75.8411, GNorm = 2.5314, lr_0 = 9.6376e-04
Validation prc-auc = 0.504408
Epoch 30
Validation prc-auc = 0.478747
Epoch 31
Validation prc-auc = 0.446789
Epoch 32
Validation prc-auc = 0.481362
Epoch 33
Validation prc-auc = 0.456203
Epoch 34
Loss = 1.9420e-01, PNorm = 76.3112, GNorm = 0.5793, lr_0 = 9.5552e-04
Validation prc-auc = 0.443817
Epoch 35
Validation prc-auc = 0.437290
Epoch 36
Validation prc-auc = 0.394434
Epoch 37
Validation prc-auc = 0.390004
Epoch 38
Validation prc-auc = 0.375611
Epoch 39
Loss = 2.1933e-01, PNorm = 76.7458, GNorm = 2.0741, lr_0 = 9.4735e-04
Validation prc-auc = 0.382351
Epoch 40
Validation prc-auc = 0.387736
Epoch 41
Validation prc-auc = 0.473744
Epoch 42
Validation prc-auc = 0.432632
Epoch 43
Validation prc-auc = 0.398326
Epoch 44
Loss = 1.6314e-01, PNorm = 77.1959, GNorm = 1.3193, lr_0 = 9.3925e-04
Validation prc-auc = 0.424594
Epoch 45
Validation prc-auc = 0.427893
Epoch 46
Validation prc-auc = 0.439534
Epoch 47
Validation prc-auc = 0.432671
Epoch 48
Validation prc-auc = 0.412438
Epoch 49
Loss = 2.3728e-01, PNorm = 77.5840, GNorm = 4.3891, lr_0 = 9.3122e-04
Validation prc-auc = 0.438368
Epoch 50
Validation prc-auc = 0.416347
Epoch 51
Validation prc-auc = 0.374066
Epoch 52
Validation prc-auc = 0.375293
Epoch 53
Validation prc-auc = 0.452507
Epoch 54
Loss = 1.1005e-01, PNorm = 77.9218, GNorm = 0.9793, lr_0 = 9.2326e-04
Validation prc-auc = 0.464123
Epoch 55
Validation prc-auc = 0.416719
Epoch 56
Validation prc-auc = 0.377739
Epoch 57
Validation prc-auc = 0.379267
Epoch 58
Validation prc-auc = 0.367443
Epoch 59
Loss = 5.2968e-02, PNorm = 78.3021, GNorm = 0.7235, lr_0 = 9.1537e-04
Validation prc-auc = 0.350333
Epoch 60
Validation prc-auc = 0.403525
Epoch 61
Validation prc-auc = 0.430780
Epoch 62
Validation prc-auc = 0.403301
Epoch 63
Validation prc-auc = 0.427310
Epoch 64
Loss = 4.8109e-02, PNorm = 78.6337, GNorm = 1.7422, lr_0 = 9.0754e-04
Validation prc-auc = 0.387616
Epoch 65
Validation prc-auc = 0.388133
Epoch 66
Validation prc-auc = 0.434638
Epoch 67
Validation prc-auc = 0.385909
Epoch 68
Validation prc-auc = 0.376492
Epoch 69
Loss = 4.9762e-02, PNorm = 78.8838, GNorm = 0.3058, lr_0 = 8.9978e-04
Validation prc-auc = 0.381136
Epoch 70
Validation prc-auc = 0.378966
Epoch 71
Validation prc-auc = 0.377668
Epoch 72
Validation prc-auc = 0.377317
Epoch 73
Validation prc-auc = 0.383995
Epoch 74
Loss = 3.5337e-02, PNorm = 79.0900, GNorm = 0.9189, lr_0 = 8.9209e-04
Validation prc-auc = 0.382958
Epoch 75
Validation prc-auc = 0.383383
Epoch 76
Validation prc-auc = 0.422197
Epoch 77
Validation prc-auc = 0.351013
Epoch 78
Validation prc-auc = 0.395206
Epoch 79
Loss = 3.2074e-02, PNorm = 79.2673, GNorm = 0.8345, lr_0 = 8.8447e-04
Validation prc-auc = 0.359336
Epoch 80
Validation prc-auc = 0.381305
Epoch 81
Validation prc-auc = 0.382962
Epoch 82
Validation prc-auc = 0.370795
Epoch 83
Validation prc-auc = 0.379134
Epoch 84
Loss = 3.1498e-02, PNorm = 79.4612, GNorm = 0.6463, lr_0 = 8.7691e-04
Validation prc-auc = 0.396320
Epoch 85
Validation prc-auc = 0.435156
Epoch 86
Validation prc-auc = 0.371156
Epoch 87
Validation prc-auc = 0.364837
Epoch 88
Validation prc-auc = 0.358236
Epoch 89
Loss = 6.2523e-02, PNorm = 79.6960, GNorm = 0.4198, lr_0 = 8.6941e-04
Validation prc-auc = 0.378924
Epoch 90
Validation prc-auc = 0.394379
Epoch 91
Validation prc-auc = 0.394071
Epoch 92
Validation prc-auc = 0.434626
Epoch 93
Validation prc-auc = 0.434408
Epoch 94
Loss = 1.5550e-02, PNorm = 79.9525, GNorm = 0.5318, lr_0 = 8.6198e-04
Validation prc-auc = 0.441861
Epoch 95
Validation prc-auc = 0.391446
Epoch 96
Validation prc-auc = 0.390240
Epoch 97
Validation prc-auc = 0.389670
Epoch 98
Validation prc-auc = 0.390075
Epoch 99
Loss = 4.4457e-02, PNorm = 80.1586, GNorm = 0.6727, lr_0 = 8.5461e-04
Validation prc-auc = 0.383373
Epoch 100
Validation prc-auc = 0.373944
Epoch 101
Validation prc-auc = 0.366824
Epoch 102
Validation prc-auc = 0.353424
Epoch 103
Validation prc-auc = 0.340449
Epoch 104
Loss = 3.3744e-03, PNorm = 80.2850, GNorm = 0.1059, lr_0 = 8.4730e-04
Validation prc-auc = 0.346310
Epoch 105
Validation prc-auc = 0.349964
Epoch 106
Validation prc-auc = 0.350330
Epoch 107
Validation prc-auc = 0.347896
Epoch 108
Validation prc-auc = 0.341659
Epoch 109
Loss = 1.3577e-02, PNorm = 80.3761, GNorm = 0.1125, lr_0 = 8.4006e-04
Validation prc-auc = 0.405014
Epoch 110
Validation prc-auc = 0.407970
Epoch 111
Validation prc-auc = 0.413458
Epoch 112
Validation prc-auc = 0.418079
Epoch 113
Validation prc-auc = 0.417966
Epoch 114
Loss = 1.9293e-02, PNorm = 80.4555, GNorm = 0.0618, lr_0 = 8.3288e-04
Validation prc-auc = 0.369262
Epoch 115
Validation prc-auc = 0.359821
Epoch 116
Validation prc-auc = 0.363217
Epoch 117
Validation prc-auc = 0.366562
Epoch 118
Validation prc-auc = 0.359990
Epoch 119
Loss = 5.1987e-03, PNorm = 80.5547, GNorm = 0.1608, lr_0 = 8.2576e-04
Validation prc-auc = 0.365651
Epoch 120
Validation prc-auc = 0.363138
Epoch 121
Validation prc-auc = 0.361732
Epoch 122
Validation prc-auc = 0.354992
Epoch 123
Validation prc-auc = 0.349978
Epoch 124
Loss = 1.6065e-03, PNorm = 80.6558, GNorm = 0.0955, lr_0 = 8.1870e-04
Validation prc-auc = 0.348699
Epoch 125
Validation prc-auc = 0.336198
Epoch 126
Validation prc-auc = 0.337048
Epoch 127
Validation prc-auc = 0.334219
Epoch 128
Validation prc-auc = 0.334922
Epoch 129
Loss = 1.0110e-03, PNorm = 80.7274, GNorm = 0.0201, lr_0 = 8.1170e-04
Validation prc-auc = 0.343943
Epoch 130
Validation prc-auc = 0.343933
Epoch 131
Validation prc-auc = 0.346947
Epoch 132
Validation prc-auc = 0.346664
Epoch 133
Validation prc-auc = 0.343539
Epoch 134
Loss = 6.9101e-04, PNorm = 80.7751, GNorm = 0.0289, lr_0 = 8.0476e-04
Validation prc-auc = 0.340432
Epoch 135
Validation prc-auc = 0.340157
Epoch 136
Validation prc-auc = 0.333447
Epoch 137
Validation prc-auc = 0.336314
Epoch 138
Validation prc-auc = 0.336432
Epoch 139
Loss = 1.8417e-04, PNorm = 80.8038, GNorm = 0.0104, lr_0 = 7.9788e-04
Validation prc-auc = 0.339276
Epoch 140
Validation prc-auc = 0.331101
Epoch 141
Validation prc-auc = 0.327043
Epoch 142
Validation prc-auc = 0.325404
Epoch 143
Validation prc-auc = 0.325679
Epoch 144
Loss = 4.4529e-04, PNorm = 80.8210, GNorm = 0.0251, lr_0 = 7.9106e-04
Validation prc-auc = 0.326017
Epoch 145
Validation prc-auc = 0.324603
Epoch 146
Validation prc-auc = 0.324603
Epoch 147
Validation prc-auc = 0.324284
Epoch 148
Validation prc-auc = 0.324238
Epoch 149
Loss = 6.9188e-04, PNorm = 80.8364, GNorm = 0.0943, lr_0 = 7.8430e-04
Validation prc-auc = 0.324970
Epoch 150
Validation prc-auc = 0.326822
Epoch 151
Validation prc-auc = 0.336584
Epoch 152
Validation prc-auc = 0.336678
Epoch 153
Validation prc-auc = 0.336979
Epoch 154
Loss = 1.6862e-04, PNorm = 80.8477, GNorm = 0.0081, lr_0 = 7.7759e-04
Validation prc-auc = 0.337069
Epoch 155
Validation prc-auc = 0.343123
Epoch 156
Validation prc-auc = 0.343051
Epoch 157
Validation prc-auc = 0.343051
Epoch 158
Validation prc-auc = 0.342870
Epoch 159
Loss = 7.8981e-05, PNorm = 80.8541, GNorm = 0.0045, lr_0 = 7.7095e-04
Validation prc-auc = 0.342800
Epoch 160
Validation prc-auc = 0.342713
Epoch 161
Validation prc-auc = 0.342528
Epoch 162
Validation prc-auc = 0.344543
Epoch 163
Validation prc-auc = 0.344749
Epoch 164
Loss = 8.3376e-05, PNorm = 80.8588, GNorm = 0.0015, lr_0 = 7.6436e-04
Validation prc-auc = 0.344749
Epoch 165
Validation prc-auc = 0.344749
Epoch 166
Validation prc-auc = 0.344749
Epoch 167
Validation prc-auc = 0.338995
Epoch 168
Validation prc-auc = 0.338862
Epoch 169
Loss = 6.8100e-05, PNorm = 80.8623, GNorm = 0.0023, lr_0 = 7.5782e-04
Validation prc-auc = 0.327751
Epoch 170
Validation prc-auc = 0.339042
Epoch 171
Validation prc-auc = 0.339446
Epoch 172
Validation prc-auc = 0.339316
Epoch 173
Validation prc-auc = 0.339204
Epoch 174
Loss = 1.5214e-04, PNorm = 80.8677, GNorm = 0.0076, lr_0 = 7.5134e-04
Validation prc-auc = 0.339204
Epoch 175
Validation prc-auc = 0.339204
Epoch 176
Validation prc-auc = 0.339204
Epoch 177
Validation prc-auc = 0.339063
Epoch 178
Validation prc-auc = 0.339063
Epoch 179
Loss = 1.0110e-04, PNorm = 80.8737, GNorm = 0.0023, lr_0 = 7.4492e-04
Validation prc-auc = 0.338836
Epoch 180
Validation prc-auc = 0.338835
Epoch 181
Validation prc-auc = 0.338702
Epoch 182
Validation prc-auc = 0.338702
Epoch 183
Validation prc-auc = 0.338549
Epoch 184
Loss = 8.5316e-05, PNorm = 80.8785, GNorm = 0.0062, lr_0 = 7.3855e-04
Validation prc-auc = 0.338420
Epoch 185
Validation prc-auc = 0.338463
Epoch 186
Validation prc-auc = 0.338376
Epoch 187
Validation prc-auc = 0.338205
Epoch 188
Validation prc-auc = 0.338205
Epoch 189
Loss = 9.0149e-05, PNorm = 80.8829, GNorm = 0.0017, lr_0 = 7.3224e-04
Validation prc-auc = 0.338291
Epoch 190
Validation prc-auc = 0.338291
Epoch 191
Validation prc-auc = 0.338291
Epoch 192
Validation prc-auc = 0.338275
Epoch 193
Validation prc-auc = 0.338598
Epoch 194
Loss = 8.2673e-05, PNorm = 80.8869, GNorm = 0.0027, lr_0 = 7.2598e-04
Validation prc-auc = 0.338687
Epoch 195
Validation prc-auc = 0.338771
Epoch 196
Validation prc-auc = 0.339062
Epoch 197
Validation prc-auc = 0.339062
Epoch 198
Validation prc-auc = 0.339424
Epoch 199
Loss = 6.3369e-05, PNorm = 80.8908, GNorm = 0.0013, lr_0 = 7.1977e-04
Validation prc-auc = 0.339355
Epoch 200
Validation prc-auc = 0.339355
Epoch 201
Validation prc-auc = 0.339355
Epoch 202
Validation prc-auc = 0.339355
Epoch 203
Validation prc-auc = 0.339355
Epoch 204
Loss = 1.0625e-04, PNorm = 80.8943, GNorm = 0.0021, lr_0 = 7.1362e-04
Validation prc-auc = 0.339355
Epoch 205
Validation prc-auc = 0.339355
Epoch 206
Validation prc-auc = 0.339222
Epoch 207
Validation prc-auc = 0.339222
Epoch 208
Validation prc-auc = 0.339222
Epoch 209
Loss = 3.3315e-05, PNorm = 80.8973, GNorm = 0.0020, lr_0 = 7.0752e-04
Validation prc-auc = 0.339222
Epoch 210
Validation prc-auc = 0.339005
Epoch 211
Validation prc-auc = 0.339005
Epoch 212
Validation prc-auc = 0.339005
Epoch 213
Validation prc-auc = 0.339005
Epoch 214
Loss = 6.8825e-05, PNorm = 80.9000, GNorm = 0.0024, lr_0 = 7.0147e-04
Validation prc-auc = 0.340929
Epoch 215
Validation prc-auc = 0.340929
Epoch 216
Validation prc-auc = 0.340929
Epoch 217
Validation prc-auc = 0.341058
Epoch 218
Validation prc-auc = 0.341147
Epoch 219
Loss = 4.2887e-05, PNorm = 80.9028, GNorm = 0.0013, lr_0 = 6.9548e-04
Validation prc-auc = 0.341147
Epoch 220
Validation prc-auc = 0.341018
Epoch 221
Validation prc-auc = 0.341018
Epoch 222
Validation prc-auc = 0.341018
Epoch 223
Validation prc-auc = 0.340929
Epoch 224
Loss = 6.6498e-05, PNorm = 80.9053, GNorm = 0.0011, lr_0 = 6.8953e-04
Validation prc-auc = 0.340929
Epoch 225
Validation prc-auc = 0.340929
Epoch 226
Validation prc-auc = 0.340772
Epoch 227
Validation prc-auc = 0.340772
Epoch 228
Validation prc-auc = 0.340772
Epoch 229
Loss = 3.1616e-05, PNorm = 80.9079, GNorm = 0.0008, lr_0 = 6.8364e-04
Validation prc-auc = 0.340929
Epoch 230
Validation prc-auc = 0.340929
Epoch 231
Validation prc-auc = 0.340929
Epoch 232
Validation prc-auc = 0.340929
Epoch 233
Validation prc-auc = 0.340929
Epoch 234
Loss = 3.3191e-05, PNorm = 80.9104, GNorm = 0.0011, lr_0 = 6.7779e-04
Validation prc-auc = 0.340929
Epoch 235
Validation prc-auc = 0.340929
Epoch 236
Validation prc-auc = 0.340929
Epoch 237
Validation prc-auc = 0.340843
Epoch 238
Validation prc-auc = 0.340843
Epoch 239
Loss = 3.0554e-05, PNorm = 80.9128, GNorm = 0.0009, lr_0 = 6.7200e-04
Validation prc-auc = 0.340843
Epoch 240
Validation prc-auc = 0.340843
Epoch 241
Validation prc-auc = 0.340843
Epoch 242
Validation prc-auc = 0.340843
Epoch 243
Validation prc-auc = 0.340843
Epoch 244
Loss = 4.9379e-05, PNorm = 80.9153, GNorm = 0.0030, lr_0 = 6.6625e-04
Validation prc-auc = 0.340972
Epoch 245
Validation prc-auc = 0.340972
Epoch 246
Validation prc-auc = 0.341135
Epoch 247
Validation prc-auc = 0.341135
Epoch 248
Validation prc-auc = 0.341135
Epoch 249
Loss = 3.0886e-05, PNorm = 80.9177, GNorm = 0.0007, lr_0 = 6.6056e-04
Validation prc-auc = 0.341135
Epoch 250
Validation prc-auc = 0.341135
Epoch 251
Validation prc-auc = 0.341135
Epoch 252
Validation prc-auc = 0.341135
Epoch 253
Validation prc-auc = 0.340972
Epoch 254
Loss = 3.9634e-05, PNorm = 80.9202, GNorm = 0.0010, lr_0 = 6.5491e-04
Validation prc-auc = 0.340972
Epoch 255
Validation prc-auc = 0.340929
Epoch 256
Validation prc-auc = 0.340804
Epoch 257
Validation prc-auc = 0.340804
Epoch 258
Validation prc-auc = 0.340804
Epoch 259
Loss = 2.3965e-05, PNorm = 80.9227, GNorm = 0.0009, lr_0 = 6.4931e-04
Validation prc-auc = 0.340804
Epoch 260
Validation prc-auc = 0.340717
Epoch 261
Validation prc-auc = 0.340649
Epoch 262
Validation prc-auc = 0.340649
Epoch 263
Validation prc-auc = 0.340527
Epoch 264
Loss = 2.3600e-05, PNorm = 80.9250, GNorm = 0.0009, lr_0 = 6.4376e-04
Validation prc-auc = 0.340527
Epoch 265
Validation prc-auc = 0.340527
Epoch 266
Validation prc-auc = 0.340527
Epoch 267
Validation prc-auc = 0.340527
Epoch 268
Validation prc-auc = 0.340527
Epoch 269
Loss = 3.2605e-05, PNorm = 80.9273, GNorm = 0.0006, lr_0 = 6.3826e-04
Validation prc-auc = 0.340649
Epoch 270
Validation prc-auc = 0.340649
Epoch 271
Validation prc-auc = 0.340527
Epoch 272
Validation prc-auc = 0.340527
Epoch 273
Validation prc-auc = 0.340527
Epoch 274
Loss = 4.0138e-05, PNorm = 80.9297, GNorm = 0.0019, lr_0 = 6.3280e-04
Validation prc-auc = 0.340527
Epoch 275
Validation prc-auc = 0.340527
Epoch 276
Validation prc-auc = 0.340527
Epoch 277
Validation prc-auc = 0.340527
Epoch 278
Validation prc-auc = 0.340649
Epoch 279
Loss = 2.9300e-05, PNorm = 80.9321, GNorm = 0.0007, lr_0 = 6.2739e-04
Validation prc-auc = 0.340649
Epoch 280
Validation prc-auc = 0.340649
Epoch 281
Validation prc-auc = 0.338811
Epoch 282
Validation prc-auc = 0.338811
Epoch 283
Validation prc-auc = 0.338811
Epoch 284
Loss = 4.3679e-05, PNorm = 80.9343, GNorm = 0.0029, lr_0 = 6.2203e-04
Validation prc-auc = 0.338974
Epoch 285
Validation prc-auc = 0.339099
Epoch 286
Validation prc-auc = 0.341112
Epoch 287
Validation prc-auc = 0.341112
Epoch 288
Validation prc-auc = 0.341112
Epoch 289
Loss = 2.2198e-05, PNorm = 80.9366, GNorm = 0.0013, lr_0 = 6.1671e-04
Validation prc-auc = 0.341112
Epoch 290
Validation prc-auc = 0.341241
Epoch 291
Validation prc-auc = 0.341112
Epoch 292
Validation prc-auc = 0.341112
Epoch 293
Validation prc-auc = 0.341112
Epoch 294
Loss = 3.2985e-05, PNorm = 80.9390, GNorm = 0.0014, lr_0 = 6.1144e-04
Validation prc-auc = 0.341112
Epoch 295
Validation prc-auc = 0.341045
Epoch 296
Validation prc-auc = 0.341045
Epoch 297
Validation prc-auc = 0.341045
Epoch 298
Validation prc-auc = 0.341045
Epoch 299
Loss = 3.2264e-05, PNorm = 80.9415, GNorm = 0.0023, lr_0 = 6.0621e-04
Validation prc-auc = 0.341044
Model 0 best validation prc-auc = 0.543184 on epoch 23
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.612355
Ensemble test prc-auc = 0.612355
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.585806
	Seed 1 ==> test prc-auc = 0.586841
	Seed 2 ==> test prc-auc = 0.533971
	Seed 3 ==> test prc-auc = 0.524572
	Seed 4 ==> test prc-auc = 0.604060
	Seed 5 ==> test prc-auc = 0.435849
	Seed 6 ==> test prc-auc = 0.623388
	Seed 7 ==> test prc-auc = 0.499300
	Seed 8 ==> test prc-auc = 0.606647
	Seed 9 ==> test prc-auc = 0.612355
Overall test prc-auc = 0.561279 +/- 0.057686
Elapsed time = 0:06:00
